REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2jj2_1_C DATA FIRST_RESID 16 DATA SEQUENCE ILGADTSVDL EETGRVLSIG DGIARVHGLR NVQAEEMVEF SSGLKGMSLN DATA SEQUENCE LEPDNVGVVV FGNDKLIKEG DIVKRTGAIV DVPVGEELLG RVVDALGNAI DATA SEQUENCE DGKGPIGSKA RRRVGLKAPG IIPRISVREP MQTGIKAVDS LVPIGRGQRE DATA SEQUENCE LIIGDRQTGK TSIAIDTIIN QKRFNDGTDE KKKLYCIYVA IGQKRSTVAQ DATA SEQUENCE LVKRLTDADA MKYTIVVSAT ASDAAPLQYL APYSGCSMGE YFRDNGKHAL DATA SEQUENCE IIYDDLSKQA VAYRQMSLLL RRPPGREAYP GDVFYLHSRL LERAAKMNDA DATA SEQUENCE FGGGSLTALP VIETQAGDVS AYIPTNVISI TDGQIFLETE LFYKGIRPAI DATA SEQUENCE NVGLSVSRVG SAAQTRAMKQ VAGTMKLELA QYREVAAFAQ FGSDLDAATQ DATA SEQUENCE QLLSRGVRLT ELLKQGQYSP MAIEEQVAVI YAGVRGYLDK LEPSKITKFE DATA SEQUENCE NAFLSHVISQ HQALLSKIRT DGKISEESDA KLKEIVTNFL AGFEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.002 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 38.001 38.000 0.002 0.000 1.214 17 L N 4.624 125.849 121.223 0.002 0.000 2.371 17 L HA 0.671 5.008 4.340 -0.004 0.000 0.272 17 L C 0.776 177.647 176.870 0.002 0.000 1.124 17 L CA 0.492 55.333 54.840 0.002 0.000 0.816 17 L CB 1.246 43.306 42.059 0.002 0.000 1.129 17 L HN 0.685 nan 8.230 nan 0.000 0.448 18 G N 4.000 112.801 108.800 0.002 0.000 2.343 18 G HA2 0.446 4.403 3.960 -0.004 0.000 0.254 18 G HA3 0.446 4.403 3.960 -0.004 0.000 0.254 18 G C -0.165 174.737 174.900 0.003 0.000 1.277 18 G CA -0.002 45.100 45.100 0.002 0.000 0.909 18 G HN 1.053 nan 8.290 nan 0.000 0.502 19 A N 2.731 125.553 122.820 0.003 0.000 2.445 19 A HA 0.317 4.635 4.320 -0.004 0.000 0.242 19 A C 0.628 178.214 177.584 0.004 0.000 1.075 19 A CA -0.303 51.736 52.037 0.004 0.000 0.777 19 A CB 0.374 19.376 19.000 0.004 0.000 1.013 19 A HN 0.669 nan 8.150 nan 0.000 0.493 20 D N 1.697 122.100 120.400 0.004 0.000 2.342 20 D HA 0.126 4.763 4.640 -0.004 0.000 0.260 20 D C 1.214 177.517 176.300 0.005 0.000 1.278 20 D CA 0.835 54.837 54.000 0.005 0.000 0.910 20 D CB 0.455 41.258 40.800 0.006 0.000 1.079 20 D HN 0.512 nan 8.370 nan 0.000 0.496 21 T N -0.492 114.064 114.554 0.004 0.000 3.186 21 T HA 0.010 4.357 4.350 -0.004 0.000 0.257 21 T C 1.545 176.246 174.700 0.002 0.000 1.029 21 T CA 0.122 62.224 62.100 0.003 0.000 0.916 21 T CB -0.167 68.702 68.868 0.002 0.000 1.041 21 T HN 0.220 nan 8.240 nan 0.000 0.562 22 S N 0.620 116.321 115.700 0.003 0.000 2.489 22 S HA 0.078 4.545 4.470 -0.004 0.000 0.228 22 S C 0.926 175.527 174.600 0.002 0.000 0.995 22 S CA -0.095 58.106 58.200 0.002 0.000 0.934 22 S CB -0.319 62.883 63.200 0.003 0.000 0.771 22 S HN 0.355 nan 8.310 nan 0.000 0.522 23 V N 3.824 123.741 119.914 0.005 0.000 2.699 23 V HA 0.224 4.341 4.120 -0.004 0.000 0.311 23 V C -0.276 175.823 176.094 0.009 0.000 1.160 23 V CA -0.848 61.456 62.300 0.007 0.000 1.313 23 V CB -0.203 31.627 31.823 0.013 0.000 1.553 23 V HN 0.562 nan 8.190 nan 0.000 0.630 24 D N 0.843 121.245 120.400 0.003 0.000 2.382 24 D HA 0.061 4.699 4.640 -0.004 0.000 0.245 24 D C 0.662 176.959 176.300 -0.005 0.000 1.120 24 D CA -0.334 53.667 54.000 0.002 0.000 0.890 24 D CB 2.000 42.799 40.800 -0.003 0.000 1.201 24 D HN 0.302 nan 8.370 nan 0.000 0.433 25 L N 1.192 122.411 121.223 -0.006 0.000 2.801 25 L HA 0.048 4.386 4.340 -0.004 0.000 0.250 25 L C 1.503 178.340 176.870 -0.055 0.000 1.222 25 L CA 0.254 55.077 54.840 -0.028 0.000 1.054 25 L CB -0.558 41.483 42.059 -0.030 0.000 1.330 25 L HN 0.460 nan 8.230 nan 0.000 0.426 26 E N -0.668 119.508 120.200 -0.039 0.000 2.306 26 E HA 0.006 4.354 4.350 -0.004 0.000 0.201 26 E C 1.321 177.898 176.600 -0.039 0.000 0.874 26 E CA 0.056 56.431 56.400 -0.041 0.000 0.972 26 E CB 0.529 30.211 29.700 -0.030 0.000 0.957 26 E HN 0.303 nan 8.360 nan 0.000 0.492 27 E N 0.566 120.747 120.200 -0.032 0.000 2.476 27 E HA 0.050 4.397 4.350 -0.004 0.000 0.199 27 E C 0.361 176.937 176.600 -0.040 0.000 1.021 27 E CA 0.513 56.894 56.400 -0.033 0.000 0.907 27 E CB 1.203 30.889 29.700 -0.024 0.000 0.974 27 E HN 0.223 nan 8.360 nan 0.000 0.489 28 T N -2.634 111.896 114.554 -0.040 0.000 2.883 28 T HA 0.753 5.100 4.350 -0.004 0.000 0.301 28 T C 0.127 174.803 174.700 -0.040 0.000 1.158 28 T CA -0.655 61.420 62.100 -0.042 0.000 1.007 28 T CB 2.496 71.350 68.868 -0.024 0.000 1.186 28 T HN -0.019 nan 8.240 nan 0.000 0.499 29 G N 0.268 109.044 108.800 -0.040 0.000 2.766 29 G HA2 0.724 4.681 3.960 -0.004 0.000 0.288 29 G HA3 0.724 4.681 3.960 -0.004 0.000 0.288 29 G C -1.686 173.230 174.900 0.026 0.000 1.408 29 G CA -1.194 43.899 45.100 -0.013 0.000 0.852 29 G HN 0.811 nan 8.290 nan 0.000 0.487 30 R N -0.623 119.927 120.500 0.083 0.000 2.621 30 R HA 0.513 4.850 4.340 -0.004 0.000 0.292 30 R C -0.722 175.640 176.300 0.103 0.000 0.969 30 R CA -0.724 55.430 56.100 0.090 0.000 0.887 30 R CB 2.628 32.983 30.300 0.091 0.000 1.180 30 R HN 0.323 nan 8.270 nan 0.000 0.450 31 V N 5.468 125.445 119.914 0.106 0.000 2.458 31 V HA -0.053 4.065 4.120 -0.004 0.000 0.287 31 V C 1.463 177.603 176.094 0.076 0.000 1.009 31 V CA 0.585 62.956 62.300 0.117 0.000 1.091 31 V CB 0.299 32.212 31.823 0.150 0.000 0.960 31 V HN 0.745 nan 8.190 nan 0.000 0.476 32 L N 3.976 125.242 121.223 0.071 0.000 2.102 32 L HA 0.088 4.426 4.340 -0.004 0.000 0.202 32 L C 1.034 177.921 176.870 0.027 0.000 1.076 32 L CA 1.092 55.957 54.840 0.041 0.000 0.761 32 L CB -0.016 42.071 42.059 0.048 0.000 0.921 32 L HN 0.836 nan 8.230 nan 0.000 0.444 33 S N -1.208 114.511 115.700 0.033 0.000 2.556 33 S HA 0.662 5.130 4.470 -0.004 0.000 0.271 33 S C -1.024 173.585 174.600 0.015 0.000 1.135 33 S CA -0.760 57.450 58.200 0.016 0.000 0.858 33 S CB 2.784 65.989 63.200 0.009 0.000 1.114 33 S HN 0.028 nan 8.310 nan 0.000 0.468 34 I N 0.353 120.920 120.570 -0.004 0.000 2.644 34 I HA 0.836 5.003 4.170 -0.004 0.000 0.291 34 I C -0.519 175.577 176.117 -0.035 0.000 1.180 34 I CA 0.339 61.624 61.300 -0.024 0.000 1.040 34 I CB 1.589 39.562 38.000 -0.045 0.000 1.255 34 I HN 1.307 nan 8.210 nan 0.000 0.422 35 G N 4.498 113.273 108.800 -0.041 0.000 2.655 35 G HA2 0.393 4.351 3.960 -0.004 0.000 0.296 35 G HA3 0.393 4.351 3.960 -0.004 0.000 0.296 35 G C -1.216 173.656 174.900 -0.045 0.000 1.485 35 G CA -0.495 44.581 45.100 -0.041 0.000 0.869 35 G HN 0.696 nan 8.290 nan 0.000 0.540 36 D N -0.062 120.311 120.400 -0.044 0.000 2.701 36 D HA -0.211 4.427 4.640 -0.004 0.000 0.235 36 D C 1.595 177.863 176.300 -0.053 0.000 1.155 36 D CA 2.537 56.511 54.000 -0.043 0.000 0.649 36 D CB -1.052 39.724 40.800 -0.039 0.000 1.050 36 D HN 2.209 nan 8.370 nan 0.000 0.425 37 G N -0.653 108.107 108.800 -0.066 0.000 2.153 37 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.252 37 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.252 37 G C 0.179 175.028 174.900 -0.085 0.000 0.994 37 G CA 0.322 45.372 45.100 -0.084 0.000 0.698 37 G HN 0.490 nan 8.290 nan 0.000 0.521 38 I N 0.781 121.312 120.570 -0.066 0.000 2.382 38 I HA 0.669 4.836 4.170 -0.004 0.000 0.286 38 I C 0.530 176.635 176.117 -0.020 0.000 1.002 38 I CA -1.332 59.941 61.300 -0.045 0.000 1.135 38 I CB 0.988 38.963 38.000 -0.041 0.000 1.288 38 I HN 0.308 nan 8.210 nan 0.000 0.448 39 A N 7.780 130.615 122.820 0.026 0.000 2.274 39 A HA 0.667 4.984 4.320 -0.004 0.000 0.309 39 A C 0.094 177.725 177.584 0.079 0.000 1.226 39 A CA -0.709 51.377 52.037 0.082 0.000 0.853 39 A CB 0.685 19.826 19.000 0.234 0.000 1.146 39 A HN 0.563 nan 8.150 nan 0.000 0.518 40 R N 2.002 122.538 120.500 0.058 0.000 2.221 40 R HA 0.417 4.755 4.340 -0.004 0.000 0.327 40 R C -1.025 175.318 176.300 0.071 0.000 1.033 40 R CA -0.276 55.854 56.100 0.050 0.000 0.887 40 R CB 1.082 31.403 30.300 0.034 0.000 1.057 40 R HN 0.448 nan 8.270 nan 0.000 0.455 41 V N 3.412 123.362 119.914 0.061 0.000 2.417 41 V HA 0.161 4.278 4.120 -0.004 0.000 0.291 41 V C 0.097 176.232 176.094 0.068 0.000 1.024 41 V CA -0.984 61.354 62.300 0.064 0.000 0.861 41 V CB 1.309 33.143 31.823 0.018 0.000 0.985 41 V HN 0.705 nan 8.190 nan 0.000 0.436 42 H N 3.314 122.386 119.070 0.003 0.000 2.582 42 H HA 0.636 5.189 4.556 -0.005 0.000 0.345 42 H C 0.639 175.962 175.328 -0.009 0.000 1.104 42 H CA 1.453 57.500 56.048 -0.002 0.000 1.390 42 H CB 1.058 30.821 29.762 0.002 0.000 1.461 42 H HN 1.091 nan 8.280 nan 0.000 0.551 43 G N 2.963 111.429 108.800 -0.557 0.000 2.503 43 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.235 43 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.235 43 G C -0.113 174.681 174.900 -0.177 0.000 1.179 43 G CA -0.402 44.489 45.100 -0.349 0.000 0.944 43 G HN 1.181 nan 8.290 nan 0.000 0.580 44 L N -0.031 121.126 121.223 -0.111 0.000 3.854 44 L HA -0.222 4.115 4.340 -0.004 0.000 0.460 44 L C 2.193 179.015 176.870 -0.081 0.000 1.228 44 L CA 0.759 55.549 54.840 -0.084 0.000 0.760 44 L CB -0.697 41.314 42.059 -0.080 0.000 1.597 44 L HN 0.618 nan 8.230 nan 0.000 0.852 45 R N 0.045 120.495 120.500 -0.083 0.000 2.115 45 R HA -0.033 4.305 4.340 -0.004 0.000 0.230 45 R C 1.473 177.744 176.300 -0.048 0.000 1.111 45 R CA 1.156 57.214 56.100 -0.071 0.000 0.976 45 R CB -0.300 29.958 30.300 -0.070 0.000 0.870 45 R HN 0.555 nan 8.270 nan 0.000 0.445 46 N N 0.560 119.234 118.700 -0.043 0.000 2.398 46 N HA -0.015 4.722 4.740 -0.004 0.000 0.188 46 N C 0.225 175.717 175.510 -0.029 0.000 1.122 46 N CA 0.104 53.135 53.050 -0.032 0.000 0.866 46 N CB 0.195 38.666 38.487 -0.028 0.000 0.970 46 N HN 0.046 nan 8.380 nan 0.000 0.462 47 V N -0.356 119.536 119.914 -0.036 0.000 2.763 47 V HA 0.090 4.207 4.120 -0.004 0.000 0.306 47 V C 0.449 176.531 176.094 -0.021 0.000 1.059 47 V CA -0.620 61.661 62.300 -0.031 0.000 1.138 47 V CB 0.397 32.196 31.823 -0.040 0.000 0.940 47 V HN 0.069 nan 8.190 nan 0.000 0.489 48 Q N 2.538 122.330 119.800 -0.014 0.000 2.260 48 Q HA 0.652 4.989 4.340 -0.004 0.000 0.238 48 Q C 0.258 176.257 176.000 -0.001 0.000 0.948 48 Q CA -0.379 55.421 55.803 -0.005 0.000 0.895 48 Q CB 1.464 30.202 28.738 -0.001 0.000 1.218 48 Q HN 1.105 nan 8.270 nan 0.000 0.470 49 A N 1.830 124.652 122.820 0.004 0.000 2.492 49 A HA 0.082 4.400 4.320 -0.004 0.000 0.254 49 A C 0.049 177.644 177.584 0.018 0.000 1.091 49 A CA 0.161 52.204 52.037 0.010 0.000 0.768 49 A CB -0.286 18.722 19.000 0.014 0.000 1.028 49 A HN 0.948 nan 8.150 nan 0.000 0.498 50 E N -0.395 119.820 120.200 0.025 0.000 3.181 50 E HA -0.194 4.153 4.350 -0.004 0.000 0.293 50 E C 0.091 176.720 176.600 0.048 0.000 0.936 50 E CA 1.129 57.554 56.400 0.043 0.000 0.975 50 E CB -1.503 28.219 29.700 0.038 0.000 1.496 50 E HN 0.928 nan 8.360 nan 0.000 0.429 51 E N 0.842 121.062 120.200 0.033 0.000 2.331 51 E HA 0.308 4.655 4.350 -0.004 0.000 0.272 51 E C -0.131 176.498 176.600 0.049 0.000 1.036 51 E CA -0.594 55.825 56.400 0.031 0.000 0.864 51 E CB 0.731 30.436 29.700 0.008 0.000 1.035 51 E HN 0.054 nan 8.360 nan 0.000 0.408 52 M N 5.321 124.960 119.600 0.065 0.000 2.200 52 M HA 0.148 4.625 4.480 -0.004 0.000 0.355 52 M C -1.088 175.231 176.300 0.031 0.000 1.283 52 M CA -0.230 55.127 55.300 0.094 0.000 1.124 52 M CB 0.831 33.495 32.600 0.107 0.000 1.625 52 M HN 0.339 nan 8.290 nan 0.000 0.463 53 V N 1.964 121.880 119.914 0.003 0.000 2.960 53 V HA 0.739 4.856 4.120 -0.004 0.000 0.315 53 V C -0.796 175.226 176.094 -0.121 0.000 1.087 53 V CA -0.814 61.424 62.300 -0.103 0.000 0.982 53 V CB 2.073 33.769 31.823 -0.212 0.000 1.039 53 V HN 0.839 nan 8.190 nan 0.000 0.437 54 E N 1.596 121.694 120.200 -0.171 0.000 2.199 54 E HA 0.585 4.933 4.350 -0.004 0.000 0.269 54 E C -1.664 174.812 176.600 -0.208 0.000 0.899 54 E CA -0.438 55.910 56.400 -0.087 0.000 0.772 54 E CB 2.411 32.108 29.700 -0.006 0.000 1.155 54 E HN 0.652 nan 8.360 nan 0.000 0.408 55 F N 0.698 120.666 119.950 0.030 0.000 2.403 55 F HA 0.062 4.586 4.527 -0.005 0.000 0.326 55 F C 1.965 177.778 175.800 0.022 0.000 1.081 55 F CA -0.294 57.719 58.000 0.022 0.000 1.041 55 F CB 1.375 40.387 39.000 0.020 0.000 1.234 55 F HN 0.511 nan 8.300 nan 0.000 0.503 56 S N -0.515 115.309 115.700 0.208 0.000 2.420 56 S HA -0.211 4.256 4.470 -0.004 0.000 0.237 56 S C 1.615 176.280 174.600 0.107 0.000 1.023 56 S CA 1.447 59.718 58.200 0.119 0.000 0.991 56 S CB -0.931 62.326 63.200 0.095 0.000 0.792 56 S HN 0.657 nan 8.310 nan 0.000 0.488 57 S N -0.075 115.704 115.700 0.131 0.000 2.603 57 S HA 0.498 4.965 4.470 -0.004 0.000 0.220 57 S C 1.624 176.277 174.600 0.088 0.000 0.967 57 S CA 0.375 58.627 58.200 0.086 0.000 0.920 57 S CB -0.379 62.853 63.200 0.053 0.000 0.773 57 S HN 1.416 nan 8.310 nan 0.000 0.529 58 G N 0.831 109.703 108.800 0.119 0.000 2.234 58 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.235 58 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.235 58 G C 0.003 174.987 174.900 0.141 0.000 0.997 58 G CA -0.048 45.116 45.100 0.107 0.000 0.623 58 G HN 0.498 nan 8.290 nan 0.000 0.514 59 L N 1.050 122.377 121.223 0.173 0.000 2.485 59 L HA 0.357 4.695 4.340 -0.004 0.000 0.275 59 L C 0.931 178.014 176.870 0.356 0.000 1.207 59 L CA 0.308 55.273 54.840 0.208 0.000 0.855 59 L CB 0.576 42.691 42.059 0.094 0.000 1.114 59 L HN 0.138 nan 8.230 nan 0.000 0.485 60 K N 1.098 121.697 120.400 0.333 0.000 2.118 60 K HA 0.704 5.021 4.320 -0.004 0.000 0.254 60 K C -0.039 176.834 176.600 0.455 0.000 0.961 60 K CA -0.474 56.037 56.287 0.373 0.000 0.876 60 K CB 1.846 34.543 32.500 0.328 0.000 1.077 60 K HN 0.714 nan 8.250 nan 0.000 0.440 61 G N 0.765 109.772 108.800 0.345 0.000 2.725 61 G HA2 0.611 4.569 3.960 -0.004 0.000 0.288 61 G HA3 0.611 4.569 3.960 -0.004 0.000 0.288 61 G C -1.721 173.202 174.900 0.038 0.000 1.399 61 G CA -0.714 44.463 45.100 0.129 0.000 0.859 61 G HN 0.484 nan 8.290 nan 0.000 0.479 62 M N 1.057 120.571 119.600 -0.143 0.000 2.259 62 M HA 0.450 4.927 4.480 -0.004 0.000 0.304 62 M C -0.647 175.634 176.300 -0.030 0.000 1.019 62 M CA -0.573 54.721 55.300 -0.010 0.000 0.922 62 M CB 1.848 34.480 32.600 0.053 0.000 1.600 62 M HN 0.374 nan 8.290 nan 0.000 0.433 63 S N 5.841 121.539 115.700 -0.003 0.000 2.423 63 S HA 0.276 4.743 4.470 -0.004 0.000 0.302 63 S C 0.762 175.360 174.600 -0.002 0.000 1.143 63 S CA -0.389 57.803 58.200 -0.013 0.000 1.080 63 S CB 0.115 63.305 63.200 -0.017 0.000 1.081 63 S HN 0.727 nan 8.310 nan 0.000 0.522 64 L N 2.177 123.393 121.223 -0.011 0.000 2.467 64 L HA 0.258 4.595 4.340 -0.004 0.000 0.213 64 L C 0.022 176.892 176.870 0.000 0.000 1.053 64 L CA 0.307 55.145 54.840 -0.002 0.000 0.847 64 L CB 0.070 42.119 42.059 -0.018 0.000 1.075 64 L HN 0.370 nan 8.230 nan 0.000 0.479 65 N N 1.080 119.776 118.700 -0.007 0.000 2.469 65 N HA 0.383 5.121 4.740 -0.004 0.000 0.253 65 N C -1.030 174.476 175.510 -0.006 0.000 0.970 65 N CA -0.049 52.998 53.050 -0.005 0.000 0.940 65 N CB 1.275 39.757 38.487 -0.008 0.000 1.128 65 N HN 0.003 nan 8.380 nan 0.000 0.503 66 L N 2.211 123.431 121.223 -0.004 0.000 2.262 66 L HA 0.431 4.769 4.340 -0.004 0.000 0.288 66 L C 0.354 177.219 176.870 -0.007 0.000 1.035 66 L CA -0.320 54.515 54.840 -0.009 0.000 0.820 66 L CB 0.648 42.702 42.059 -0.009 0.000 1.204 66 L HN 0.387 nan 8.230 nan 0.000 0.424 67 E N 3.578 123.772 120.200 -0.009 0.000 2.299 67 E HA 0.340 4.688 4.350 -0.004 0.000 0.260 67 E C -1.777 174.818 176.600 -0.009 0.000 0.944 67 E CA -1.781 54.616 56.400 -0.006 0.000 0.815 67 E CB 1.789 31.488 29.700 -0.002 0.000 1.252 67 E HN 0.278 nan 8.360 nan 0.000 0.418 68 P HA -0.187 nan 4.420 nan 0.000 0.216 68 P C 0.494 177.789 177.300 -0.008 0.000 1.153 68 P CA 1.428 64.523 63.100 -0.007 0.000 0.858 68 P CB 0.157 31.857 31.700 -0.001 0.000 0.789 69 D N -2.186 118.217 120.400 0.005 0.000 2.407 69 D HA 0.041 4.679 4.640 -0.004 0.000 0.208 69 D C 0.244 176.563 176.300 0.032 0.000 1.083 69 D CA -0.027 53.988 54.000 0.025 0.000 0.844 69 D CB -0.580 40.247 40.800 0.045 0.000 0.967 69 D HN 0.353 nan 8.370 nan 0.000 0.506 70 N N -1.364 117.342 118.700 0.009 0.000 2.934 70 N HA 0.448 5.186 4.740 -0.004 0.000 0.253 70 N C -1.882 173.624 175.510 -0.007 0.000 1.466 70 N CA -1.002 52.056 53.050 0.012 0.000 0.858 70 N CB 1.847 40.353 38.487 0.032 0.000 1.459 70 N HN -0.215 nan 8.380 nan 0.000 0.532 71 V N -0.065 119.846 119.914 -0.005 0.000 2.409 71 V HA 0.712 4.830 4.120 -0.004 0.000 0.291 71 V C 0.516 176.611 176.094 0.002 0.000 1.020 71 V CA -0.745 61.548 62.300 -0.011 0.000 0.848 71 V CB 1.240 33.047 31.823 -0.027 0.000 0.990 71 V HN 0.895 nan 8.190 nan 0.000 0.430 72 G N 4.033 112.832 108.800 -0.003 0.000 2.394 72 G HA2 0.469 4.426 3.960 -0.004 0.000 0.298 72 G HA3 0.469 4.426 3.960 -0.004 0.000 0.298 72 G C -0.507 174.388 174.900 -0.007 0.000 1.087 72 G CA -0.087 45.012 45.100 -0.003 0.000 1.035 72 G HN 0.521 nan 8.290 nan 0.000 0.420 73 V N 3.427 123.349 119.914 0.014 0.000 2.435 73 V HA 0.290 4.408 4.120 -0.004 0.000 0.290 73 V C 0.125 176.215 176.094 -0.006 0.000 1.030 73 V CA -0.772 61.539 62.300 0.019 0.000 0.881 73 V CB 1.866 33.740 31.823 0.085 0.000 0.983 73 V HN 0.415 nan 8.190 nan 0.000 0.445 74 V N 5.856 125.712 119.914 -0.097 0.000 2.383 74 V HA 0.304 4.421 4.120 -0.004 0.000 0.275 74 V C -0.024 175.871 176.094 -0.332 0.000 1.036 74 V CA -0.318 61.863 62.300 -0.199 0.000 0.889 74 V CB 1.913 33.591 31.823 -0.241 0.000 0.985 74 V HN 0.653 nan 8.190 nan 0.000 0.459 75 V N 6.894 126.669 119.914 -0.232 0.000 2.432 75 V HA 0.266 4.384 4.120 -0.004 0.000 0.271 75 V C 0.311 176.294 176.094 -0.185 0.000 1.046 75 V CA -0.128 62.057 62.300 -0.191 0.000 0.945 75 V CB 0.793 32.500 31.823 -0.192 0.000 0.992 75 V HN 0.755 nan 8.190 nan 0.000 0.471 76 F N 4.648 124.655 119.950 0.095 0.000 2.668 76 F HA 0.514 5.039 4.527 -0.003 0.000 0.365 76 F C 1.258 177.090 175.800 0.054 0.000 1.165 76 F CA 0.523 58.573 58.000 0.084 0.000 1.344 76 F CB 0.020 39.080 39.000 0.101 0.000 1.658 76 F HN 0.759 nan 8.300 nan 0.000 0.620 77 G N -0.060 108.828 108.800 0.148 0.000 2.344 77 G HA2 -0.064 3.894 3.960 -0.004 0.000 0.282 77 G HA3 -0.064 3.894 3.960 -0.004 0.000 0.282 77 G C -1.621 173.287 174.900 0.015 0.000 1.281 77 G CA -1.170 43.981 45.100 0.086 0.000 0.877 77 G HN 0.015 nan 8.290 nan 0.000 0.494 78 N N 1.239 119.939 118.700 0.001 0.000 2.447 78 N HA 0.134 4.872 4.740 -0.004 0.000 0.263 78 N C 0.844 176.310 175.510 -0.073 0.000 1.226 78 N CA 0.499 53.534 53.050 -0.025 0.000 0.906 78 N CB 1.282 39.761 38.487 -0.014 0.000 1.060 78 N HN 0.590 nan 8.380 nan 0.000 0.468 79 D N 2.972 123.319 120.400 -0.088 0.000 2.340 79 D HA -0.111 4.526 4.640 -0.004 0.000 0.220 79 D C 1.249 177.481 176.300 -0.113 0.000 1.039 79 D CA 0.473 54.390 54.000 -0.138 0.000 0.866 79 D CB -0.121 40.599 40.800 -0.135 0.000 0.913 79 D HN 0.742 nan 8.370 nan 0.000 0.523 80 K N 0.761 121.117 120.400 -0.074 0.000 2.211 80 K HA -0.124 4.193 4.320 -0.004 0.000 0.204 80 K C 1.791 178.357 176.600 -0.057 0.000 1.047 80 K CA 0.921 57.176 56.287 -0.054 0.000 0.935 80 K CB -0.381 32.099 32.500 -0.034 0.000 0.728 80 K HN 0.193 nan 8.250 nan 0.000 0.452 81 L N 1.045 122.224 121.223 -0.073 0.000 2.240 81 L HA 0.139 4.477 4.340 -0.004 0.000 0.211 81 L C 1.033 177.859 176.870 -0.073 0.000 1.106 81 L CA 0.126 54.930 54.840 -0.060 0.000 0.793 81 L CB -0.095 41.934 42.059 -0.052 0.000 0.927 81 L HN 0.120 nan 8.230 nan 0.000 0.446 82 I N 0.725 121.215 120.570 -0.133 0.000 2.471 82 I HA 0.055 4.223 4.170 -0.004 0.000 0.286 82 I C 0.199 176.276 176.117 -0.067 0.000 1.079 82 I CA 0.352 61.568 61.300 -0.140 0.000 1.398 82 I CB 0.412 38.218 38.000 -0.323 0.000 1.403 82 I HN 0.049 nan 8.210 nan 0.000 0.530 83 K N 5.199 125.588 120.400 -0.019 0.000 2.295 83 K HA 0.337 4.654 4.320 -0.004 0.000 0.239 83 K C -0.376 176.236 176.600 0.019 0.000 0.991 83 K CA -0.966 55.319 56.287 -0.003 0.000 0.845 83 K CB 1.862 34.363 32.500 0.003 0.000 1.197 83 K HN 0.532 nan 8.250 nan 0.000 0.441 84 E N 0.152 120.360 120.200 0.014 0.000 2.452 84 E HA -0.057 4.291 4.350 -0.004 0.000 0.261 84 E C 0.494 177.110 176.600 0.028 0.000 0.987 84 E CA 1.273 57.686 56.400 0.022 0.000 0.926 84 E CB 0.157 29.862 29.700 0.009 0.000 0.934 84 E HN 0.782 nan 8.360 nan 0.000 0.452 85 G N 3.947 112.770 108.800 0.038 0.000 2.217 85 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.246 85 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.246 85 G C -0.104 174.828 174.900 0.054 0.000 0.990 85 G CA 0.143 45.265 45.100 0.036 0.000 0.627 85 G HN 0.659 nan 8.290 nan 0.000 0.522 86 D N 0.428 120.875 120.400 0.078 0.000 2.472 86 D HA 0.364 5.001 4.640 -0.004 0.000 0.237 86 D C 1.077 177.439 176.300 0.104 0.000 1.141 86 D CA 0.123 54.187 54.000 0.105 0.000 0.875 86 D CB 0.555 41.451 40.800 0.160 0.000 1.192 86 D HN 0.355 nan 8.370 nan 0.000 0.450 87 I N 2.058 122.676 120.570 0.081 0.000 2.452 87 I HA 0.040 4.207 4.170 -0.004 0.000 0.287 87 I C -0.130 175.992 176.117 0.008 0.000 1.079 87 I CA -0.256 61.069 61.300 0.042 0.000 1.387 87 I CB 0.706 38.723 38.000 0.028 0.000 1.404 87 I HN -0.047 nan 8.210 nan 0.000 0.522 88 V N 7.136 127.011 119.914 -0.066 0.000 2.435 88 V HA 0.407 4.524 4.120 -0.004 0.000 0.290 88 V C -0.012 175.987 176.094 -0.159 0.000 1.030 88 V CA -0.849 61.314 62.300 -0.229 0.000 0.881 88 V CB 1.522 33.134 31.823 -0.352 0.000 0.983 88 V HN 0.604 nan 8.190 nan 0.000 0.445 89 K N 3.486 123.784 120.400 -0.170 0.000 2.270 89 K HA 0.588 4.905 4.320 -0.004 0.000 0.255 89 K C -0.375 176.162 176.600 -0.106 0.000 0.936 89 K CA -0.837 55.389 56.287 -0.102 0.000 0.809 89 K CB 2.303 34.766 32.500 -0.062 0.000 1.131 89 K HN 0.575 nan 8.250 nan 0.000 0.427 90 R N 0.387 120.843 120.500 -0.074 0.000 2.641 90 R HA 0.027 4.365 4.340 -0.004 0.000 0.269 90 R C 1.118 177.396 176.300 -0.037 0.000 1.074 90 R CA 0.236 56.302 56.100 -0.057 0.000 1.133 90 R CB 0.524 30.798 30.300 -0.042 0.000 1.029 90 R HN 0.778 nan 8.270 nan 0.000 0.488 91 T N -2.122 112.417 114.554 -0.024 0.000 3.001 91 T HA 0.149 4.496 4.350 -0.004 0.000 0.251 91 T C 1.343 176.040 174.700 -0.006 0.000 1.040 91 T CA 0.332 62.426 62.100 -0.009 0.000 0.985 91 T CB 0.501 69.371 68.868 0.004 0.000 1.011 91 T HN 0.820 nan 8.240 nan 0.000 0.509 92 G N 1.358 110.152 108.800 -0.009 0.000 2.189 92 G HA2 -0.041 3.917 3.960 -0.004 0.000 0.267 92 G HA3 -0.041 3.917 3.960 -0.004 0.000 0.267 92 G C 0.211 175.110 174.900 -0.001 0.000 0.975 92 G CA 0.010 45.106 45.100 -0.007 0.000 0.644 92 G HN 1.351 nan 8.290 nan 0.000 0.537 93 A N 0.548 123.370 122.820 0.004 0.000 2.331 93 A HA 0.760 5.077 4.320 -0.004 0.000 0.320 93 A C 0.416 178.010 177.584 0.017 0.000 1.138 93 A CA -0.757 51.285 52.037 0.008 0.000 0.790 93 A CB 0.974 19.979 19.000 0.007 0.000 1.206 93 A HN 0.500 nan 8.150 nan 0.000 0.470 94 I N 2.116 122.695 120.570 0.015 0.000 2.813 94 I HA -0.005 4.162 4.170 -0.004 0.000 0.287 94 I C 0.750 176.883 176.117 0.026 0.000 1.196 94 I CA 0.138 61.451 61.300 0.022 0.000 1.421 94 I CB 0.506 38.515 38.000 0.014 0.000 1.365 94 I HN 0.367 nan 8.210 nan 0.000 0.591 95 V N 5.995 125.935 119.914 0.044 0.000 2.584 95 V HA -0.066 4.052 4.120 -0.004 0.000 0.303 95 V C 0.158 176.253 176.094 0.003 0.000 1.035 95 V CA 0.245 62.569 62.300 0.040 0.000 1.172 95 V CB -0.196 31.675 31.823 0.080 0.000 0.896 95 V HN 0.939 nan 8.190 nan 0.000 0.486 96 D N 3.784 124.177 120.400 -0.012 0.000 2.531 96 D HA 0.735 5.372 4.640 -0.004 0.000 0.244 96 D C -0.589 175.687 176.300 -0.041 0.000 1.090 96 D CA -0.669 53.318 54.000 -0.022 0.000 0.989 96 D CB 2.139 42.929 40.800 -0.016 0.000 1.433 96 D HN 0.487 nan 8.370 nan 0.000 0.492 97 V N -4.873 115.017 119.914 -0.041 0.000 3.040 97 V HA 0.765 4.882 4.120 -0.004 0.000 0.312 97 V C -2.796 173.263 176.094 -0.058 0.000 1.115 97 V CA -2.402 59.867 62.300 -0.052 0.000 0.998 97 V CB 1.736 33.530 31.823 -0.049 0.000 1.042 97 V HN 0.620 nan 8.190 nan 0.000 0.433 98 P HA 0.285 nan 4.420 nan 0.000 0.267 98 P C -0.735 176.491 177.300 -0.124 0.000 1.200 98 P CA 0.235 63.281 63.100 -0.089 0.000 0.772 98 P CB 1.357 33.012 31.700 -0.076 0.000 0.855 99 V N 1.402 121.197 119.914 -0.198 0.000 3.114 99 V HA 0.834 4.951 4.120 -0.004 0.000 0.308 99 V C 0.280 176.028 176.094 -0.576 0.000 1.168 99 V CA 0.388 62.492 62.300 -0.327 0.000 1.015 99 V CB 2.052 33.712 31.823 -0.272 0.000 1.050 99 V HN 1.085 nan 8.190 nan 0.000 0.433 100 G N 2.706 110.950 108.800 -0.926 0.000 2.371 100 G HA2 -0.017 3.940 3.960 -0.004 0.000 0.663 100 G HA3 -0.017 3.940 3.960 -0.004 0.000 0.663 100 G C -0.084 174.476 174.900 -0.566 0.000 1.311 100 G CA 0.029 44.393 45.100 -1.227 0.000 0.985 100 G HN 0.674 nan 8.290 nan 0.000 0.566 101 E N -0.131 119.878 120.200 -0.317 0.000 2.338 101 E HA 0.023 4.371 4.350 -0.004 0.000 0.197 101 E C 1.934 178.540 176.600 0.010 0.000 1.007 101 E CA 1.282 57.681 56.400 -0.001 0.000 0.849 101 E CB 0.060 29.813 29.700 0.089 0.000 0.774 101 E HN 0.560 nan 8.360 nan 0.000 0.506 102 E N 0.135 120.296 120.200 -0.065 0.000 2.409 102 E HA -0.112 4.235 4.350 -0.004 0.000 0.198 102 E C 1.445 178.035 176.600 -0.017 0.000 1.024 102 E CA 0.492 56.871 56.400 -0.034 0.000 0.861 102 E CB 0.060 29.723 29.700 -0.061 0.000 0.788 102 E HN 0.263 nan 8.360 nan 0.000 0.521 103 L N 0.126 121.337 121.223 -0.020 0.000 2.341 103 L HA 0.044 4.382 4.340 -0.004 0.000 0.214 103 L C 0.486 177.393 176.870 0.062 0.000 1.115 103 L CA -0.027 54.820 54.840 0.012 0.000 0.820 103 L CB -0.065 41.994 42.059 0.001 0.000 0.944 103 L HN 0.100 nan 8.230 nan 0.000 0.452 104 L N 0.330 121.616 121.223 0.105 0.000 2.499 104 L HA 0.108 4.445 4.340 -0.004 0.000 0.273 104 L C 1.393 178.311 176.870 0.080 0.000 1.195 104 L CA 0.693 55.614 54.840 0.134 0.000 0.882 104 L CB 0.084 42.267 42.059 0.208 0.000 1.133 104 L HN 0.351 nan 8.230 nan 0.000 0.483 105 G N 1.777 110.608 108.800 0.051 0.000 2.179 105 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.260 105 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.260 105 G C 0.269 175.175 174.900 0.010 0.000 0.977 105 G CA -0.349 44.760 45.100 0.015 0.000 0.641 105 G HN 0.477 nan 8.290 nan 0.000 0.533 106 R N -0.277 120.236 120.500 0.022 0.000 2.668 106 R HA 0.680 5.018 4.340 -0.004 0.000 0.279 106 R C -0.221 176.091 176.300 0.021 0.000 0.976 106 R CA -0.792 55.318 56.100 0.017 0.000 0.978 106 R CB 1.696 32.005 30.300 0.016 0.000 1.133 106 R HN 0.230 nan 8.270 nan 0.000 0.484 107 V N 2.817 122.742 119.914 0.017 0.000 2.347 107 V HA 0.358 4.476 4.120 -0.004 0.000 0.280 107 V C 0.383 176.491 176.094 0.023 0.000 1.021 107 V CA -0.779 61.536 62.300 0.026 0.000 0.847 107 V CB 1.230 33.066 31.823 0.022 0.000 0.990 107 V HN 0.590 nan 8.190 nan 0.000 0.444 108 V N 1.392 121.322 119.914 0.027 0.000 3.019 108 V HA 0.826 4.943 4.120 -0.004 0.000 0.317 108 V C -0.206 175.900 176.094 0.020 0.000 1.094 108 V CA -0.827 61.484 62.300 0.017 0.000 1.000 108 V CB 2.075 33.903 31.823 0.008 0.000 1.060 108 V HN 0.780 nan 8.190 nan 0.000 0.443 109 D N 1.707 122.114 120.400 0.012 0.000 2.440 109 D HA 0.470 5.108 4.640 -0.004 0.000 0.269 109 D C 1.139 177.438 176.300 -0.002 0.000 1.249 109 D CA 0.056 54.063 54.000 0.013 0.000 1.055 109 D CB 0.929 41.739 40.800 0.015 0.000 1.104 109 D HN 0.821 nan 8.370 nan 0.000 0.561 110 A N -0.859 121.957 122.820 -0.008 0.000 2.121 110 A HA 0.004 4.321 4.320 -0.004 0.000 0.218 110 A C 2.145 179.678 177.584 -0.086 0.000 1.154 110 A CA 0.761 52.780 52.037 -0.030 0.000 0.679 110 A CB -0.769 18.223 19.000 -0.013 0.000 0.795 110 A HN 0.514 nan 8.150 nan 0.000 0.458 111 L N -2.008 119.156 121.223 -0.098 0.000 2.585 111 L HA 0.272 4.610 4.340 -0.004 0.000 0.226 111 L C 1.631 178.456 176.870 -0.074 0.000 1.113 111 L CA 0.608 55.370 54.840 -0.130 0.000 0.876 111 L CB 0.243 42.215 42.059 -0.146 0.000 1.072 111 L HN 0.523 nan 8.230 nan 0.000 0.468 112 G N -0.395 108.377 108.800 -0.047 0.000 2.176 112 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.232 112 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.232 112 G C 0.051 174.936 174.900 -0.024 0.000 0.986 112 G CA -0.435 44.645 45.100 -0.034 0.000 0.643 112 G HN 0.329 nan 8.290 nan 0.000 0.522 113 N N 1.232 119.920 118.700 -0.019 0.000 2.513 113 N HA 0.481 5.219 4.740 -0.004 0.000 0.268 113 N C 0.630 176.139 175.510 -0.002 0.000 1.180 113 N CA 0.668 53.713 53.050 -0.009 0.000 0.948 113 N CB 1.261 39.747 38.487 -0.002 0.000 1.083 113 N HN 0.708 nan 8.380 nan 0.000 0.455 114 A N 1.923 124.743 122.820 -0.000 0.000 2.477 114 A HA 0.260 4.578 4.320 -0.004 0.000 0.246 114 A C 1.209 178.798 177.584 0.009 0.000 1.078 114 A CA -0.274 51.765 52.037 0.004 0.000 0.770 114 A CB -0.399 18.602 19.000 0.002 0.000 1.011 114 A HN 0.829 nan 8.150 nan 0.000 0.494 115 I N -0.935 119.643 120.570 0.012 0.000 4.102 115 I HA 0.275 4.443 4.170 -0.004 0.000 0.325 115 I C 0.147 176.272 176.117 0.013 0.000 1.471 115 I CA -0.124 61.185 61.300 0.015 0.000 1.133 115 I CB 0.554 38.566 38.000 0.020 0.000 1.184 115 I HN 0.436 nan 8.210 nan 0.000 0.451 116 D N 0.970 121.375 120.400 0.010 0.000 2.349 116 D HA 0.163 4.800 4.640 -0.004 0.000 0.214 116 D C 1.626 177.928 176.300 0.004 0.000 1.063 116 D CA 0.451 54.455 54.000 0.006 0.000 0.847 116 D CB 0.107 40.910 40.800 0.004 0.000 0.933 116 D HN 0.416 nan 8.370 nan 0.000 0.513 117 G N 0.931 109.734 108.800 0.005 0.000 2.179 117 G HA2 -0.368 3.589 3.960 -0.004 0.000 0.257 117 G HA3 -0.368 3.589 3.960 -0.004 0.000 0.257 117 G C 0.635 175.537 174.900 0.003 0.000 1.010 117 G CA 0.412 45.515 45.100 0.004 0.000 0.736 117 G HN 0.457 nan 8.290 nan 0.000 0.513 118 K N 0.124 120.525 120.400 0.003 0.000 2.498 118 K HA 0.474 4.791 4.320 -0.004 0.000 0.207 118 K C 1.394 177.995 176.600 0.002 0.000 1.033 118 K CA 0.337 56.625 56.287 0.002 0.000 1.138 118 K CB 0.368 32.869 32.500 0.002 0.000 0.860 118 K HN 1.402 nan 8.250 nan 0.000 0.490 119 G N 2.195 110.996 108.800 0.002 0.000 2.760 119 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.246 119 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.246 119 G C -2.658 172.242 174.900 -0.000 0.000 1.359 119 G CA -1.288 43.813 45.100 0.001 0.000 0.861 119 G HN 0.039 nan 8.290 nan 0.000 0.541 120 P HA 0.338 nan 4.420 nan 0.000 0.267 120 P C 0.506 177.801 177.300 -0.009 0.000 1.200 120 P CA -0.343 62.754 63.100 -0.006 0.000 0.772 120 P CB 0.319 32.015 31.700 -0.006 0.000 0.855 121 I N 1.674 122.236 120.570 -0.014 0.000 2.496 121 I HA 0.125 4.292 4.170 -0.004 0.000 0.285 121 I C 1.513 177.614 176.117 -0.026 0.000 1.080 121 I CA 0.163 61.451 61.300 -0.020 0.000 1.404 121 I CB 0.152 38.135 38.000 -0.028 0.000 1.403 121 I HN 0.471 nan 8.210 nan 0.000 0.539 122 G N 4.482 113.266 108.800 -0.028 0.000 3.741 122 G HA2 0.148 4.106 3.960 -0.004 0.000 0.263 122 G HA3 0.148 4.106 3.960 -0.004 0.000 0.263 122 G C 0.560 175.431 174.900 -0.048 0.000 1.175 122 G CA -0.259 44.822 45.100 -0.030 0.000 1.642 122 G HN 0.692 nan 8.290 nan 0.000 0.644 123 S N -0.250 115.413 115.700 -0.062 0.000 2.528 123 S HA 0.283 4.751 4.470 -0.004 0.000 0.277 123 S C 0.885 175.435 174.600 -0.083 0.000 1.297 123 S CA -0.421 57.722 58.200 -0.095 0.000 1.052 123 S CB 1.502 64.635 63.200 -0.112 0.000 0.917 123 S HN 0.371 nan 8.310 nan 0.000 0.492 124 K N 2.037 122.378 120.400 -0.097 0.000 2.358 124 K HA 0.394 4.712 4.320 -0.004 0.000 0.200 124 K C 0.256 176.811 176.600 -0.075 0.000 1.030 124 K CA 0.085 56.330 56.287 -0.070 0.000 1.097 124 K CB 0.771 33.238 32.500 -0.054 0.000 0.862 124 K HN 0.709 nan 8.250 nan 0.000 0.534 125 A N 1.360 124.112 122.820 -0.113 0.000 2.515 125 A HA 0.712 5.029 4.320 -0.004 0.000 0.296 125 A C -1.085 176.435 177.584 -0.106 0.000 1.094 125 A CA -0.859 51.117 52.037 -0.101 0.000 0.718 125 A CB 1.413 20.346 19.000 -0.113 0.000 1.307 125 A HN 0.087 nan 8.150 nan 0.000 0.408 126 R N -0.121 120.338 120.500 -0.069 0.000 2.837 126 R HA 0.784 5.121 4.340 -0.004 0.000 0.271 126 R C -0.856 175.423 176.300 -0.036 0.000 0.993 126 R CA -0.865 55.200 56.100 -0.058 0.000 0.931 126 R CB 2.707 32.983 30.300 -0.041 0.000 1.206 126 R HN 0.754 nan 8.270 nan 0.000 0.474 127 R N 0.971 121.453 120.500 -0.030 0.000 2.584 127 R HA 0.302 4.640 4.340 -0.004 0.000 0.276 127 R C -0.931 175.366 176.300 -0.006 0.000 1.046 127 R CA -0.779 55.316 56.100 -0.008 0.000 0.906 127 R CB 1.885 32.185 30.300 0.002 0.000 1.215 127 R HN 0.533 nan 8.270 nan 0.000 0.449 128 R N 1.623 122.123 120.500 0.001 0.000 2.623 128 R HA -0.004 4.334 4.340 -0.004 0.000 0.271 128 R C 1.443 177.743 176.300 -0.000 0.000 1.043 128 R CA 0.242 56.340 56.100 -0.002 0.000 1.083 128 R CB 0.792 31.092 30.300 -0.000 0.000 0.974 128 R HN 0.545 nan 8.270 nan 0.000 0.436 129 V N 0.659 120.567 119.914 -0.011 0.000 3.041 129 V HA 0.088 4.205 4.120 -0.004 0.000 0.260 129 V C 1.138 177.207 176.094 -0.042 0.000 1.105 129 V CA 1.716 64.014 62.300 -0.002 0.000 1.125 129 V CB 0.136 31.952 31.823 -0.011 0.000 0.730 129 V HN 0.852 nan 8.190 nan 0.000 0.479 130 G N 0.244 109.004 108.800 -0.067 0.000 3.502 130 G HA2 0.389 4.347 3.960 -0.004 0.000 0.267 130 G HA3 0.389 4.347 3.960 -0.004 0.000 0.267 130 G C 0.292 175.161 174.900 -0.051 0.000 1.090 130 G CA -0.475 44.558 45.100 -0.111 0.000 0.795 130 G HN 0.470 nan 8.290 nan 0.000 0.535 131 L N 0.767 121.983 121.223 -0.012 0.000 2.485 131 L HA 0.190 4.528 4.340 -0.004 0.000 0.275 131 L C 0.875 177.751 176.870 0.011 0.000 1.207 131 L CA -0.250 54.594 54.840 0.007 0.000 0.855 131 L CB 0.779 42.851 42.059 0.021 0.000 1.114 131 L HN 0.038 nan 8.230 nan 0.000 0.485 132 K N 2.372 122.783 120.400 0.018 0.000 2.326 132 K HA 0.384 4.701 4.320 -0.004 0.000 0.275 132 K C -0.130 176.482 176.600 0.020 0.000 1.018 132 K CA -0.391 55.912 56.287 0.026 0.000 0.962 132 K CB 0.949 33.469 32.500 0.035 0.000 0.953 132 K HN 0.648 nan 8.250 nan 0.000 0.475 133 A N 5.304 128.135 122.820 0.018 0.000 2.445 133 A HA 0.251 4.569 4.320 -0.004 0.000 0.242 133 A C -2.129 175.449 177.584 -0.011 0.000 1.075 133 A CA -1.167 50.874 52.037 0.007 0.000 0.777 133 A CB -0.468 18.536 19.000 0.007 0.000 1.013 133 A HN 0.637 nan 8.150 nan 0.000 0.493 134 P HA 0.101 nan 4.420 nan 0.000 0.263 134 P C 0.801 178.053 177.300 -0.081 0.000 1.175 134 P CA 0.909 63.956 63.100 -0.089 0.000 0.761 134 P CB 0.382 32.000 31.700 -0.137 0.000 0.794 135 G N 2.036 110.783 108.800 -0.088 0.000 2.485 135 G HA2 0.090 4.047 3.960 -0.004 0.000 0.260 135 G HA3 0.090 4.047 3.960 -0.004 0.000 0.260 135 G C 1.159 176.010 174.900 -0.081 0.000 1.459 135 G CA -0.570 44.492 45.100 -0.063 0.000 1.060 135 G HN 0.421 nan 8.290 nan 0.000 0.546 136 I N -0.079 120.459 120.570 -0.055 0.000 2.202 136 I HA -0.130 4.037 4.170 -0.004 0.000 0.242 136 I C 2.614 178.689 176.117 -0.070 0.000 1.091 136 I CA 0.680 61.951 61.300 -0.048 0.000 1.368 136 I CB -0.170 37.817 38.000 -0.023 0.000 1.058 136 I HN 0.252 nan 8.210 nan 0.000 0.410 137 I N 1.169 121.695 120.570 -0.073 0.000 2.179 137 I HA -0.156 4.012 4.170 -0.004 0.000 0.242 137 I C -0.367 175.662 176.117 -0.148 0.000 1.088 137 I CA 1.749 63.011 61.300 -0.062 0.000 1.357 137 I CB -2.652 35.345 38.000 -0.004 0.000 1.051 137 I HN 0.157 nan 8.210 nan 0.000 0.409 138 P HA -0.025 nan 4.420 nan 0.000 0.239 138 P C 0.191 177.245 177.300 -0.410 0.000 1.184 138 P CA 0.850 63.447 63.100 -0.838 0.000 0.760 138 P CB 0.033 30.895 31.700 -1.398 0.000 0.884 139 R N -0.493 119.889 120.500 -0.197 0.000 2.828 139 R HA 0.735 5.073 4.340 -0.004 0.000 0.264 139 R C -0.457 175.820 176.300 -0.039 0.000 1.022 139 R CA -1.005 55.034 56.100 -0.101 0.000 1.021 139 R CB 1.915 32.165 30.300 -0.082 0.000 1.163 139 R HN -0.011 nan 8.270 nan 0.000 0.494 140 I N -0.295 120.266 120.570 -0.015 0.000 2.865 140 I HA 0.213 4.380 4.170 -0.004 0.000 0.302 140 I C -0.459 175.657 176.117 -0.002 0.000 1.140 140 I CA -0.620 60.680 61.300 -0.001 0.000 1.021 140 I CB 2.604 40.613 38.000 0.015 0.000 1.233 140 I HN 0.582 nan 8.210 nan 0.000 0.427 141 S N 3.115 118.814 115.700 -0.002 0.000 2.573 141 S HA 0.050 4.517 4.470 -0.004 0.000 0.297 141 S C -0.233 174.363 174.600 -0.006 0.000 1.280 141 S CA -0.505 57.693 58.200 -0.004 0.000 1.061 141 S CB 0.330 63.528 63.200 -0.004 0.000 0.812 141 S HN 0.344 nan 8.310 nan 0.000 0.500 142 V N 4.876 124.784 119.914 -0.009 0.000 2.540 142 V HA 0.050 4.168 4.120 -0.004 0.000 0.297 142 V C 1.199 177.279 176.094 -0.023 0.000 1.024 142 V CA 0.862 63.152 62.300 -0.017 0.000 1.105 142 V CB 0.284 32.097 31.823 -0.017 0.000 0.938 142 V HN 0.858 nan 8.190 nan 0.000 0.482 143 R N 1.801 122.280 120.500 -0.035 0.000 2.663 143 R HA 0.217 4.554 4.340 -0.004 0.000 0.199 143 R C 0.018 176.282 176.300 -0.060 0.000 0.870 143 R CA -0.201 55.876 56.100 -0.038 0.000 1.040 143 R CB 0.650 30.933 30.300 -0.028 0.000 1.524 143 R HN 0.718 nan 8.270 nan 0.000 0.643 144 E N 2.352 122.498 120.200 -0.090 0.000 2.216 144 E HA 0.250 4.597 4.350 -0.004 0.000 0.279 144 E C -2.590 173.923 176.600 -0.145 0.000 0.997 144 E CA -2.321 53.999 56.400 -0.134 0.000 0.817 144 E CB 1.223 30.800 29.700 -0.205 0.000 1.096 144 E HN -0.107 nan 8.360 nan 0.000 0.393 145 P HA -0.001 nan 4.420 nan 0.000 0.271 145 P C -0.709 176.479 177.300 -0.187 0.000 1.216 145 P CA -0.060 62.961 63.100 -0.132 0.000 0.776 145 P CB 0.463 32.098 31.700 -0.110 0.000 0.881 146 M N 3.562 123.077 119.600 -0.142 0.000 2.060 146 M HA 0.149 4.627 4.480 -0.004 0.000 0.342 146 M C -0.686 175.562 176.300 -0.088 0.000 1.031 146 M CA -0.458 54.753 55.300 -0.148 0.000 0.981 146 M CB 0.385 32.922 32.600 -0.104 0.000 1.376 146 M HN 0.313 nan 8.290 nan 0.000 0.397 147 Q N 2.624 122.372 119.800 -0.086 0.000 2.295 147 Q HA 0.181 4.519 4.340 -0.004 0.000 0.259 147 Q C 1.262 177.303 176.000 0.067 0.000 0.976 147 Q CA 0.129 55.945 55.803 0.021 0.000 0.923 147 Q CB 0.863 29.671 28.738 0.118 0.000 1.185 147 Q HN 0.760 nan 8.270 nan 0.000 0.410 148 T N -1.474 113.107 114.554 0.046 0.000 3.014 148 T HA 0.106 4.454 4.350 -0.004 0.000 0.263 148 T C 1.250 175.982 174.700 0.053 0.000 1.078 148 T CA 0.630 62.759 62.100 0.048 0.000 1.135 148 T CB 0.081 68.965 68.868 0.027 0.000 0.895 148 T HN 0.825 nan 8.240 nan 0.000 0.480 149 G N 1.374 110.205 108.800 0.052 0.000 2.159 149 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.256 149 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.256 149 G C -0.023 174.888 174.900 0.017 0.000 0.977 149 G CA 0.123 45.245 45.100 0.036 0.000 0.652 149 G HN 0.663 nan 8.290 nan 0.000 0.531 150 I N 0.747 121.326 120.570 0.015 0.000 2.312 150 I HA 0.289 4.456 4.170 -0.004 0.000 0.290 150 I C 1.544 177.666 176.117 0.009 0.000 1.008 150 I CA -0.809 60.494 61.300 0.004 0.000 1.226 150 I CB 1.370 39.369 38.000 -0.001 0.000 1.371 150 I HN -0.012 nan 8.210 nan 0.000 0.468 151 K N 4.350 124.754 120.400 0.008 0.000 2.020 151 K HA -0.231 4.087 4.320 -0.004 0.000 0.212 151 K C 2.084 178.691 176.600 0.011 0.000 1.050 151 K CA 1.899 58.194 56.287 0.013 0.000 0.929 151 K CB -0.229 32.280 32.500 0.015 0.000 0.714 151 K HN 0.798 nan 8.250 nan 0.000 0.443 152 A N 0.986 123.810 122.820 0.007 0.000 1.940 152 A HA -0.144 4.174 4.320 -0.004 0.000 0.219 152 A C 2.409 180.000 177.584 0.011 0.000 1.176 152 A CA 1.671 53.713 52.037 0.008 0.000 0.631 152 A CB -0.651 18.351 19.000 0.004 0.000 0.814 152 A HN 0.102 nan 8.150 nan 0.000 0.446 153 V N 0.217 120.138 119.914 0.011 0.000 2.283 153 V HA -0.167 3.950 4.120 -0.004 0.000 0.243 153 V C 2.045 178.147 176.094 0.012 0.000 1.039 153 V CA 2.140 64.448 62.300 0.013 0.000 1.016 153 V CB -0.767 31.063 31.823 0.012 0.000 0.650 153 V HN 0.452 nan 8.190 nan 0.000 0.449 154 D N 0.256 120.663 120.400 0.012 0.000 2.264 154 D HA -0.091 4.546 4.640 -0.004 0.000 0.208 154 D C 2.341 178.648 176.300 0.011 0.000 0.966 154 D CA 1.571 55.578 54.000 0.012 0.000 0.864 154 D CB -0.008 40.802 40.800 0.017 0.000 0.933 154 D HN 0.609 nan 8.370 nan 0.000 0.499 155 S N -0.989 114.719 115.700 0.013 0.000 2.460 155 S HA 0.102 4.570 4.470 -0.004 0.000 0.226 155 S C 1.963 176.569 174.600 0.010 0.000 1.057 155 S CA -0.007 58.200 58.200 0.012 0.000 0.948 155 S CB -0.124 63.084 63.200 0.014 0.000 0.822 155 S HN 0.155 nan 8.310 nan 0.000 0.512 156 L N 1.395 122.626 121.223 0.012 0.000 2.316 156 L HA 0.317 4.654 4.340 -0.004 0.000 0.207 156 L C 0.445 177.325 176.870 0.016 0.000 1.070 156 L CA 0.332 55.181 54.840 0.015 0.000 0.820 156 L CB 0.374 42.444 42.059 0.019 0.000 0.992 156 L HN 0.352 nan 8.230 nan 0.000 0.466 157 V N -2.337 117.587 119.914 0.016 0.000 2.454 157 V HA 0.399 4.517 4.120 -0.004 0.000 0.255 157 V C -2.670 173.430 176.094 0.011 0.000 1.009 157 V CA -1.811 60.499 62.300 0.017 0.000 1.149 157 V CB -0.139 31.699 31.823 0.025 0.000 1.418 157 V HN -0.064 nan 8.190 nan 0.000 0.567 158 P HA 0.406 nan 4.420 nan 0.000 0.271 158 P C -0.383 176.913 177.300 -0.007 0.000 1.216 158 P CA 0.217 63.316 63.100 -0.002 0.000 0.776 158 P CB 1.652 33.349 31.700 -0.005 0.000 0.881 159 I N 1.584 122.146 120.570 -0.014 0.000 2.404 159 I HA 0.520 4.687 4.170 -0.004 0.000 0.293 159 I C 0.979 177.072 176.117 -0.039 0.000 0.992 159 I CA -0.447 60.840 61.300 -0.020 0.000 1.149 159 I CB 2.010 40.000 38.000 -0.017 0.000 1.315 159 I HN 0.340 nan 8.210 nan 0.000 0.446 160 G N 4.462 113.237 108.800 -0.042 0.000 2.537 160 G HA2 0.585 4.543 3.960 -0.004 0.000 0.323 160 G HA3 0.585 4.543 3.960 -0.004 0.000 0.323 160 G C -0.683 174.177 174.900 -0.067 0.000 1.207 160 G CA -0.912 44.150 45.100 -0.064 0.000 0.976 160 G HN 0.512 nan 8.290 nan 0.000 0.487 161 R N -0.266 120.175 120.500 -0.099 0.000 2.370 161 R HA 0.430 4.768 4.340 -0.004 0.000 0.309 161 R C 1.096 177.377 176.300 -0.032 0.000 1.059 161 R CA 1.189 57.232 56.100 -0.094 0.000 0.981 161 R CB 0.766 30.940 30.300 -0.209 0.000 0.972 161 R HN 1.080 nan 8.270 nan 0.000 0.437 162 G N 1.835 110.634 108.800 -0.002 0.000 2.201 162 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.212 162 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.212 162 G C 0.133 175.038 174.900 0.008 0.000 0.994 162 G CA -0.255 44.855 45.100 0.017 0.000 0.644 162 G HN 0.567 nan 8.290 nan 0.000 0.508 163 Q N 0.195 119.993 119.800 -0.003 0.000 2.312 163 Q HA 0.650 4.988 4.340 -0.004 0.000 0.236 163 Q C -0.058 175.946 176.000 0.005 0.000 0.965 163 Q CA -0.447 55.355 55.803 -0.001 0.000 0.894 163 Q CB 0.422 29.155 28.738 -0.009 0.000 1.225 163 Q HN 0.296 nan 8.270 nan 0.000 0.478 164 R N 2.041 122.546 120.500 0.009 0.000 2.338 164 R HA 0.353 4.691 4.340 -0.004 0.000 0.317 164 R C -1.326 174.980 176.300 0.009 0.000 0.968 164 R CA -0.568 55.540 56.100 0.013 0.000 0.849 164 R CB 1.561 31.870 30.300 0.015 0.000 1.128 164 R HN 0.487 nan 8.270 nan 0.000 0.448 165 E N 2.459 122.664 120.200 0.008 0.000 2.218 165 E HA 0.303 4.651 4.350 -0.004 0.000 0.263 165 E C -1.450 175.158 176.600 0.012 0.000 0.879 165 E CA -0.912 55.493 56.400 0.010 0.000 0.762 165 E CB 0.980 30.686 29.700 0.009 0.000 1.166 165 E HN 0.383 nan 8.360 nan 0.000 0.415 166 L N 5.577 126.807 121.223 0.012 0.000 2.367 166 L HA 0.428 4.765 4.340 -0.004 0.000 0.275 166 L C -0.906 175.982 176.870 0.030 0.000 1.129 166 L CA 0.244 55.090 54.840 0.011 0.000 0.839 166 L CB 0.439 42.498 42.059 -0.000 0.000 1.133 166 L HN 0.644 nan 8.230 nan 0.000 0.453 167 I N 6.952 127.540 120.570 0.030 0.000 2.321 167 I HA 0.405 4.573 4.170 -0.004 0.000 0.291 167 I C -0.222 175.932 176.117 0.061 0.000 0.998 167 I CA -0.148 61.181 61.300 0.048 0.000 1.227 167 I CB 1.156 39.178 38.000 0.037 0.000 1.368 167 I HN 0.573 nan 8.210 nan 0.000 0.466 168 I N 5.228 125.866 120.570 0.112 0.000 2.686 168 I HA 0.904 5.072 4.170 -0.004 0.000 0.295 168 I C -0.369 175.904 176.117 0.260 0.000 1.114 168 I CA -0.010 61.383 61.300 0.154 0.000 1.038 168 I CB 2.090 40.167 38.000 0.128 0.000 1.238 168 I HN 0.708 nan 8.210 nan 0.000 0.420 169 G N 4.756 113.687 108.800 0.219 0.000 2.316 169 G HA2 0.163 4.120 3.960 -0.004 0.000 0.296 169 G HA3 0.163 4.120 3.960 -0.004 0.000 0.296 169 G C -1.911 173.060 174.900 0.117 0.000 1.399 169 G CA -0.809 44.413 45.100 0.204 0.000 0.833 169 G HN 0.524 nan 8.290 nan 0.000 0.565 170 D N 0.218 120.666 120.400 0.080 0.000 2.352 170 D HA 0.307 4.944 4.640 -0.004 0.000 0.238 170 D C 1.344 177.642 176.300 -0.005 0.000 1.286 170 D CA 0.011 54.038 54.000 0.044 0.000 0.923 170 D CB 0.413 41.231 40.800 0.030 0.000 1.146 170 D HN 0.681 nan 8.370 nan 0.000 0.471 171 R N 0.487 120.984 120.500 -0.004 0.000 2.679 171 R HA 0.001 4.339 4.340 -0.004 0.000 0.268 171 R C -0.174 176.073 176.300 -0.087 0.000 1.044 171 R CA -0.208 55.878 56.100 -0.024 0.000 1.105 171 R CB 0.188 30.486 30.300 -0.004 0.000 0.989 171 R HN 0.210 nan 8.270 nan 0.000 0.447 172 Q N 0.040 119.775 119.800 -0.107 0.000 2.475 172 Q HA -0.155 4.182 4.340 -0.004 0.000 0.280 172 Q C 0.302 176.065 176.000 -0.396 0.000 1.234 172 Q CA 1.742 57.423 55.803 -0.203 0.000 0.873 172 Q CB -1.830 26.801 28.738 -0.177 0.000 1.256 172 Q HN 1.007 nan 8.270 nan 0.000 0.475 173 T N -5.258 109.118 114.554 -0.295 0.000 3.040 173 T HA 0.431 4.778 4.350 -0.004 0.000 0.250 173 T C 1.176 175.767 174.700 -0.182 0.000 1.058 173 T CA 0.763 62.657 62.100 -0.344 0.000 0.988 173 T CB 1.023 69.771 68.868 -0.200 0.000 0.993 173 T HN 0.833 nan 8.240 nan 0.000 0.519 174 G N 1.741 110.471 108.800 -0.117 0.000 2.151 174 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.156 174 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.156 174 G C 0.642 175.542 174.900 -0.001 0.000 1.017 174 G CA 0.089 45.182 45.100 -0.012 0.000 0.686 174 G HN 0.474 nan 8.290 nan 0.000 0.503 175 K N -0.349 120.049 120.400 -0.004 0.000 2.025 175 K HA -0.037 4.281 4.320 -0.004 0.000 0.207 175 K C 2.464 179.089 176.600 0.041 0.000 1.049 175 K CA 1.769 58.068 56.287 0.021 0.000 0.933 175 K CB -0.271 32.245 32.500 0.027 0.000 0.714 175 K HN 0.273 nan 8.250 nan 0.000 0.438 176 T N 1.117 115.703 114.554 0.052 0.000 2.867 176 T HA -0.080 4.267 4.350 -0.004 0.000 0.268 176 T C 2.067 176.801 174.700 0.057 0.000 1.057 176 T CA 1.320 63.474 62.100 0.089 0.000 1.136 176 T CB -0.130 68.800 68.868 0.103 0.000 0.874 176 T HN 0.146 nan 8.240 nan 0.000 0.466 177 S N 1.306 117.018 115.700 0.021 0.000 2.382 177 S HA -0.038 4.429 4.470 -0.004 0.000 0.228 177 S C 2.024 176.609 174.600 -0.025 0.000 1.027 177 S CA 0.692 58.877 58.200 -0.025 0.000 0.991 177 S CB -0.329 62.831 63.200 -0.067 0.000 0.823 177 S HN 0.360 nan 8.310 nan 0.000 0.469 178 I N 1.964 122.533 120.570 -0.002 0.000 2.208 178 I HA -0.207 3.960 4.170 -0.004 0.000 0.245 178 I C 2.692 178.824 176.117 0.026 0.000 1.097 178 I CA 1.480 62.784 61.300 0.006 0.000 1.363 178 I CB -1.648 36.361 38.000 0.015 0.000 1.051 178 I HN 0.261 nan 8.210 nan 0.000 0.413 179 A N 1.251 124.101 122.820 0.050 0.000 1.872 179 A HA -0.129 4.189 4.320 -0.004 0.000 0.214 179 A C 2.213 179.841 177.584 0.074 0.000 1.187 179 A CA 1.045 53.129 52.037 0.079 0.000 0.614 179 A CB -0.536 18.548 19.000 0.140 0.000 0.826 179 A HN 0.246 nan 8.150 nan 0.000 0.442 180 I N 0.821 121.423 120.570 0.053 0.000 2.118 180 I HA -0.253 3.915 4.170 -0.004 0.000 0.241 180 I C 1.930 178.082 176.117 0.059 0.000 1.070 180 I CA 1.962 63.284 61.300 0.037 0.000 1.327 180 I CB -1.783 36.249 38.000 0.053 0.000 1.034 180 I HN 0.265 nan 8.210 nan 0.000 0.405 181 D N 0.584 121.006 120.400 0.036 0.000 2.123 181 D HA -0.136 4.501 4.640 -0.004 0.000 0.196 181 D C 2.230 178.562 176.300 0.054 0.000 0.992 181 D CA 1.638 55.658 54.000 0.033 0.000 0.833 181 D CB -0.200 40.585 40.800 -0.024 0.000 0.954 181 D HN 0.277 nan 8.370 nan 0.000 0.455 182 T N 0.382 114.968 114.554 0.054 0.000 2.684 182 T HA -0.108 4.239 4.350 -0.004 0.000 0.267 182 T C 2.155 176.917 174.700 0.102 0.000 1.036 182 T CA 0.704 62.845 62.100 0.068 0.000 1.148 182 T CB -0.241 68.660 68.868 0.054 0.000 0.863 182 T HN 0.167 nan 8.240 nan 0.000 0.436 183 I N 0.326 120.964 120.570 0.112 0.000 2.315 183 I HA -0.080 4.087 4.170 -0.004 0.000 0.248 183 I C 2.141 178.397 176.117 0.232 0.000 1.117 183 I CA 1.142 62.545 61.300 0.172 0.000 1.404 183 I CB -0.285 37.788 38.000 0.122 0.000 1.071 183 I HN 0.216 nan 8.210 nan 0.000 0.419 184 I N 0.606 121.265 120.570 0.148 0.000 2.394 184 I HA -0.271 3.897 4.170 -0.004 0.000 0.251 184 I C 2.176 178.366 176.117 0.122 0.000 1.136 184 I CA 1.077 62.463 61.300 0.143 0.000 1.425 184 I CB -0.455 37.607 38.000 0.103 0.000 1.079 184 I HN 0.281 nan 8.210 nan 0.000 0.425 185 N N 0.773 119.529 118.700 0.093 0.000 2.272 185 N HA -0.211 4.526 4.740 -0.004 0.000 0.185 185 N C 1.752 177.258 175.510 -0.007 0.000 1.014 185 N CA 1.202 54.277 53.050 0.043 0.000 0.870 185 N CB 0.053 38.592 38.487 0.086 0.000 0.975 185 N HN 0.229 nan 8.380 nan 0.000 0.433 186 Q N 0.192 120.042 119.800 0.083 0.000 2.488 186 Q HA -0.036 4.301 4.340 -0.004 0.000 0.211 186 Q C 1.572 177.405 176.000 -0.279 0.000 0.967 186 Q CA 0.408 56.240 55.803 0.049 0.000 0.926 186 Q CB -0.117 28.588 28.738 -0.055 0.000 0.992 186 Q HN 0.498 nan 8.270 nan 0.000 0.506 187 K N 1.595 121.882 120.400 -0.188 0.000 2.103 187 K HA -0.201 4.116 4.320 -0.004 0.000 0.207 187 K C 2.039 178.476 176.600 -0.271 0.000 1.048 187 K CA 1.499 57.699 56.287 -0.145 0.000 0.930 187 K CB 0.091 32.614 32.500 0.038 0.000 0.716 187 K HN 0.261 nan 8.250 nan 0.000 0.444 188 R N -0.413 119.813 120.500 -0.456 0.000 2.081 188 R HA -0.137 4.201 4.340 -0.004 0.000 0.235 188 R C 2.034 178.032 176.300 -0.504 0.000 1.131 188 R CA 1.869 57.652 56.100 -0.528 0.000 0.960 188 R CB -0.815 29.092 30.300 -0.655 0.000 0.856 188 R HN 0.146 nan 8.270 nan 0.000 0.436 189 F N 1.463 121.321 119.950 -0.152 0.000 2.234 189 F HA 0.119 4.643 4.527 -0.004 0.000 0.296 189 F C 1.861 177.543 175.800 -0.197 0.000 1.089 189 F CA 0.340 58.242 58.000 -0.162 0.000 1.343 189 F CB -0.487 38.407 39.000 -0.177 0.000 1.040 189 F HN -0.039 nan 8.300 nan 0.000 0.498 190 N N 0.265 118.885 118.700 -0.133 0.000 2.396 190 N HA -0.118 4.620 4.740 -0.004 0.000 0.180 190 N C 0.953 176.391 175.510 -0.121 0.000 1.028 190 N CA 1.118 54.033 53.050 -0.224 0.000 0.893 190 N CB -0.427 37.754 38.487 -0.509 0.000 0.967 190 N HN 0.275 nan 8.380 nan 0.000 0.440 191 D N -0.281 120.056 120.400 -0.104 0.000 2.333 191 D HA 0.078 4.715 4.640 -0.004 0.000 0.208 191 D C 1.256 177.528 176.300 -0.047 0.000 0.984 191 D CA 0.265 54.230 54.000 -0.058 0.000 0.873 191 D CB -0.155 40.609 40.800 -0.060 0.000 0.935 191 D HN 0.123 nan 8.370 nan 0.000 0.521 192 G N -0.023 108.747 108.800 -0.050 0.000 2.611 192 G HA2 0.261 4.218 3.960 -0.004 0.000 0.273 192 G HA3 0.261 4.218 3.960 -0.004 0.000 0.273 192 G C 0.941 175.836 174.900 -0.008 0.000 1.305 192 G CA 0.349 45.435 45.100 -0.024 0.000 1.010 192 G HN 0.168 nan 8.290 nan 0.000 0.509 193 T N -3.040 111.515 114.554 0.001 0.000 3.044 193 T HA 0.123 4.470 4.350 -0.004 0.000 0.260 193 T C 0.355 175.062 174.700 0.012 0.000 1.019 193 T CA 0.028 62.131 62.100 0.006 0.000 0.921 193 T CB 0.377 69.248 68.868 0.005 0.000 1.053 193 T HN 0.324 nan 8.240 nan 0.000 0.533 194 D N 2.146 122.555 120.400 0.016 0.000 2.383 194 D HA 0.157 4.794 4.640 -0.004 0.000 0.245 194 D C 1.080 177.390 176.300 0.016 0.000 1.263 194 D CA -0.060 53.951 54.000 0.018 0.000 0.936 194 D CB 1.180 41.993 40.800 0.022 0.000 1.053 194 D HN 0.238 nan 8.370 nan 0.000 0.507 195 E N 3.049 123.262 120.200 0.021 0.000 2.153 195 E HA -0.149 4.198 4.350 -0.004 0.000 0.194 195 E C 1.357 177.981 176.600 0.040 0.000 0.988 195 E CA 1.276 57.693 56.400 0.028 0.000 0.811 195 E CB 0.238 29.963 29.700 0.041 0.000 0.746 195 E HN 0.398 nan 8.360 nan 0.000 0.466 196 K N -0.237 120.191 120.400 0.047 0.000 2.288 196 K HA -0.028 4.289 4.320 -0.004 0.000 0.201 196 K C 1.746 178.375 176.600 0.048 0.000 1.048 196 K CA 0.753 57.096 56.287 0.093 0.000 0.956 196 K CB 0.100 32.642 32.500 0.070 0.000 0.746 196 K HN -0.029 nan 8.250 nan 0.000 0.461 197 K N 0.847 121.221 120.400 -0.043 0.000 2.393 197 K HA 0.057 4.375 4.320 -0.004 0.000 0.193 197 K C -0.024 176.442 176.600 -0.224 0.000 1.026 197 K CA 0.121 56.296 56.287 -0.186 0.000 1.064 197 K CB 0.408 32.815 32.500 -0.155 0.000 0.833 197 K HN 0.044 nan 8.250 nan 0.000 0.521 198 K N 1.118 121.450 120.400 -0.113 0.000 2.319 198 K HA 0.116 4.434 4.320 -0.004 0.000 0.265 198 K C -0.643 175.785 176.600 -0.287 0.000 1.000 198 K CA -0.129 56.033 56.287 -0.209 0.000 0.943 198 K CB 0.635 32.971 32.500 -0.273 0.000 0.950 198 K HN -0.141 nan 8.250 nan 0.000 0.485 199 L N 3.398 124.376 121.223 -0.408 0.000 2.441 199 L HA 0.293 4.630 4.340 -0.004 0.000 0.270 199 L C -1.641 174.978 176.870 -0.417 0.000 0.973 199 L CA -0.388 54.259 54.840 -0.322 0.000 0.842 199 L CB 0.903 42.844 42.059 -0.195 0.000 1.239 199 L HN 0.444 nan 8.230 nan 0.000 0.406 200 Y N 3.255 123.413 120.300 -0.235 0.000 2.304 200 Y HA 0.469 5.016 4.550 -0.004 0.000 0.328 200 Y C 0.457 176.266 175.900 -0.150 0.000 1.123 200 Y CA -0.131 57.793 58.100 -0.293 0.000 1.218 200 Y CB 0.959 38.866 38.460 -0.922 0.000 1.207 200 Y HN 0.495 nan 8.280 nan 0.000 0.495 201 C N 4.584 123.984 119.300 0.166 0.000 2.435 201 C HA 0.726 5.183 4.460 -0.004 0.000 0.333 201 C C -0.134 174.924 174.990 0.112 0.000 1.202 201 C CA -1.125 57.975 59.018 0.137 0.000 1.830 201 C CB 0.276 28.138 27.740 0.202 0.000 2.326 201 C HN 0.659 nan 8.230 nan 0.000 0.507 202 I N 2.086 122.701 120.570 0.075 0.000 2.478 202 I HA 0.260 4.428 4.170 -0.004 0.000 0.287 202 I C -1.161 174.981 176.117 0.041 0.000 1.042 202 I CA -0.423 60.915 61.300 0.064 0.000 1.067 202 I CB 1.158 39.183 38.000 0.042 0.000 1.233 202 I HN 0.626 nan 8.210 nan 0.000 0.431 203 Y N 7.192 127.468 120.300 -0.041 0.000 2.369 203 Y HA 0.597 5.144 4.550 -0.004 0.000 0.337 203 Y C -0.795 175.083 175.900 -0.037 0.000 0.961 203 Y CA -0.737 57.331 58.100 -0.053 0.000 1.186 203 Y CB 1.133 39.575 38.460 -0.029 0.000 1.139 203 Y HN 0.277 nan 8.280 nan 0.000 0.494 204 V N 6.298 125.926 119.914 -0.478 0.000 2.364 204 V HA 0.609 4.726 4.120 -0.004 0.000 0.272 204 V C 0.117 175.937 176.094 -0.457 0.000 1.036 204 V CA -0.627 61.493 62.300 -0.301 0.000 0.880 204 V CB 0.711 32.464 31.823 -0.117 0.000 0.991 204 V HN 0.909 nan 8.190 nan 0.000 0.460 205 A N 6.858 129.554 122.820 -0.207 0.000 2.260 205 A HA 0.826 5.144 4.320 -0.004 0.000 0.312 205 A C -0.610 176.969 177.584 -0.009 0.000 1.321 205 A CA -0.313 51.678 52.037 -0.077 0.000 0.928 205 A CB -0.034 19.056 19.000 0.149 0.000 1.158 205 A HN 0.744 nan 8.150 nan 0.000 0.542 206 I N 2.112 122.676 120.570 -0.010 0.000 2.382 206 I HA 0.582 4.749 4.170 -0.004 0.000 0.286 206 I C 1.158 177.307 176.117 0.052 0.000 1.002 206 I CA 0.582 61.900 61.300 0.029 0.000 1.135 206 I CB 1.699 39.713 38.000 0.023 0.000 1.288 206 I HN 0.956 nan 8.210 nan 0.000 0.448 207 G N 3.599 112.439 108.800 0.067 0.000 2.205 207 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.261 207 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.261 207 G C 0.375 175.315 174.900 0.066 0.000 0.980 207 G CA -0.248 44.895 45.100 0.072 0.000 0.632 207 G HN 0.586 nan 8.290 nan 0.000 0.533 208 Q N 0.534 120.376 119.800 0.069 0.000 2.492 208 Q HA 0.401 4.739 4.340 -0.004 0.000 0.238 208 Q C 0.763 176.801 176.000 0.064 0.000 1.045 208 Q CA 0.374 56.220 55.803 0.072 0.000 0.934 208 Q CB 0.462 29.256 28.738 0.094 0.000 1.276 208 Q HN 0.666 nan 8.270 nan 0.000 0.521 209 K N 0.475 120.909 120.400 0.057 0.000 2.218 209 K HA 0.169 4.487 4.320 -0.004 0.000 0.276 209 K C 0.458 177.086 176.600 0.048 0.000 1.022 209 K CA -0.444 55.872 56.287 0.048 0.000 0.946 209 K CB 1.096 33.620 32.500 0.040 0.000 1.000 209 K HN 0.452 nan 8.250 nan 0.000 0.468 210 R N 1.033 121.558 120.500 0.042 0.000 2.117 210 R HA -0.189 4.148 4.340 -0.004 0.000 0.243 210 R C 2.059 178.378 176.300 0.032 0.000 1.143 210 R CA 2.390 58.514 56.100 0.039 0.000 0.968 210 R CB -0.266 30.054 30.300 0.033 0.000 0.863 210 R HN 0.968 nan 8.270 nan 0.000 0.444 211 S N -1.144 114.572 115.700 0.027 0.000 2.402 211 S HA -0.091 4.377 4.470 -0.004 0.000 0.229 211 S C 1.861 176.472 174.600 0.019 0.000 1.021 211 S CA 1.515 59.726 58.200 0.019 0.000 0.974 211 S CB -0.221 62.989 63.200 0.017 0.000 0.800 211 S HN 0.220 nan 8.310 nan 0.000 0.484 212 T N 2.396 116.967 114.554 0.028 0.000 2.737 212 T HA 0.018 4.366 4.350 -0.004 0.000 0.265 212 T C 1.907 176.622 174.700 0.025 0.000 1.038 212 T CA 1.358 63.475 62.100 0.029 0.000 1.144 212 T CB -0.505 68.389 68.868 0.044 0.000 0.866 212 T HN 0.291 nan 8.240 nan 0.000 0.434 213 V N 1.793 121.732 119.914 0.042 0.000 2.407 213 V HA -0.158 3.960 4.120 -0.004 0.000 0.248 213 V C 2.849 178.946 176.094 0.004 0.000 1.055 213 V CA 1.615 63.941 62.300 0.044 0.000 1.049 213 V CB -1.206 30.665 31.823 0.081 0.000 0.662 213 V HN 0.510 nan 8.190 nan 0.000 0.455 214 A N -0.672 122.152 122.820 0.005 0.000 1.877 214 A HA -0.234 4.083 4.320 -0.004 0.000 0.216 214 A C 2.203 179.772 177.584 -0.026 0.000 1.186 214 A CA 1.556 53.588 52.037 -0.009 0.000 0.620 214 A CB -0.484 18.515 19.000 -0.002 0.000 0.822 214 A HN 0.517 nan 8.150 nan 0.000 0.443 215 Q N -0.669 119.118 119.800 -0.022 0.000 2.152 215 Q HA -0.170 4.168 4.340 -0.004 0.000 0.206 215 Q C 2.093 178.058 176.000 -0.058 0.000 0.985 215 Q CA 1.139 56.922 55.803 -0.033 0.000 0.863 215 Q CB -0.598 28.130 28.738 -0.017 0.000 0.904 215 Q HN 0.586 nan 8.270 nan 0.000 0.422 216 L N 0.954 122.133 121.223 -0.073 0.000 2.017 216 L HA -0.117 4.221 4.340 -0.004 0.000 0.208 216 L C 2.423 179.202 176.870 -0.152 0.000 1.073 216 L CA 1.899 56.656 54.840 -0.138 0.000 0.745 216 L CB -1.130 40.805 42.059 -0.207 0.000 0.894 216 L HN 0.205 nan 8.230 nan 0.000 0.432 217 V N -1.178 118.666 119.914 -0.116 0.000 2.667 217 V HA -0.172 3.945 4.120 -0.004 0.000 0.252 217 V C 2.600 178.640 176.094 -0.090 0.000 1.065 217 V CA 1.734 63.972 62.300 -0.104 0.000 1.083 217 V CB -0.642 31.142 31.823 -0.065 0.000 0.692 217 V HN 0.451 nan 8.190 nan 0.000 0.468 218 K N 1.789 122.143 120.400 -0.077 0.000 2.057 218 K HA -0.195 4.123 4.320 -0.004 0.000 0.207 218 K C 2.283 178.828 176.600 -0.093 0.000 1.049 218 K CA 2.307 58.550 56.287 -0.073 0.000 0.931 218 K CB -0.610 31.854 32.500 -0.059 0.000 0.714 218 K HN 0.517 nan 8.250 nan 0.000 0.440 219 R N 0.586 121.022 120.500 -0.107 0.000 2.075 219 R HA 0.044 4.382 4.340 -0.004 0.000 0.232 219 R C 2.092 178.317 176.300 -0.126 0.000 1.126 219 R CA 1.726 57.746 56.100 -0.133 0.000 0.963 219 R CB -0.696 29.526 30.300 -0.130 0.000 0.858 219 R HN 0.348 nan 8.270 nan 0.000 0.435 220 L N -0.126 121.023 121.223 -0.124 0.000 2.093 220 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 220 L C 2.225 179.016 176.870 -0.133 0.000 1.085 220 L CA 1.789 56.548 54.840 -0.135 0.000 0.755 220 L CB -0.743 41.217 42.059 -0.164 0.000 0.904 220 L HN 0.293 nan 8.230 nan 0.000 0.435 221 T N -0.707 113.779 114.554 -0.113 0.000 2.652 221 T HA -0.213 4.135 4.350 -0.004 0.000 0.267 221 T C 1.466 176.116 174.700 -0.084 0.000 1.039 221 T CA 1.732 63.776 62.100 -0.093 0.000 1.153 221 T CB -0.308 68.516 68.868 -0.073 0.000 0.863 221 T HN 0.297 nan 8.240 nan 0.000 0.428 222 D N 1.301 121.649 120.400 -0.087 0.000 2.182 222 D HA -0.020 4.617 4.640 -0.004 0.000 0.201 222 D C 1.930 178.182 176.300 -0.079 0.000 0.986 222 D CA 1.084 55.034 54.000 -0.083 0.000 0.847 222 D CB -0.306 40.433 40.800 -0.102 0.000 0.942 222 D HN 0.453 nan 8.370 nan 0.000 0.467 223 A N 0.101 122.870 122.820 -0.085 0.000 2.251 223 A HA 0.048 4.366 4.320 -0.004 0.000 0.209 223 A C 0.403 177.960 177.584 -0.046 0.000 1.187 223 A CA 0.383 52.383 52.037 -0.061 0.000 0.823 223 A CB 0.058 19.028 19.000 -0.050 0.000 0.846 223 A HN 0.049 nan 8.150 nan 0.000 0.486 224 D N -2.516 117.846 120.400 -0.064 0.000 2.699 224 D HA -0.198 4.439 4.640 -0.004 0.000 0.239 224 D C 0.636 176.877 176.300 -0.100 0.000 1.136 224 D CA 1.028 54.994 54.000 -0.057 0.000 0.668 224 D CB -1.235 39.557 40.800 -0.013 0.000 1.060 224 D HN 0.517 nan 8.370 nan 0.000 0.429 225 A N -0.297 122.383 122.820 -0.233 0.000 2.324 225 A HA 0.184 4.502 4.320 -0.004 0.000 0.220 225 A C 2.016 179.143 177.584 -0.763 0.000 1.209 225 A CA 0.168 51.849 52.037 -0.593 0.000 0.918 225 A CB 0.100 18.886 19.000 -0.356 0.000 0.959 225 A HN 0.290 nan 8.150 nan 0.000 0.507 226 M N 1.181 120.558 119.600 -0.371 0.000 2.296 226 M HA -0.119 4.358 4.480 -0.004 0.000 0.265 226 M C 2.012 178.193 176.300 -0.199 0.000 1.064 226 M CA 1.670 56.821 55.300 -0.249 0.000 1.109 226 M CB -0.846 31.673 32.600 -0.135 0.000 1.396 226 M HN 0.688 nan 8.290 nan 0.000 0.430 227 K N 0.355 120.648 120.400 -0.178 0.000 2.280 227 K HA -0.173 4.144 4.320 -0.004 0.000 0.202 227 K C 0.905 177.558 176.600 0.088 0.000 1.047 227 K CA 1.478 57.754 56.287 -0.019 0.000 0.942 227 K CB -0.617 31.908 32.500 0.041 0.000 0.739 227 K HN 0.508 nan 8.250 nan 0.000 0.457 228 Y N -0.178 120.154 120.300 0.054 0.000 2.696 228 Y HA 0.461 5.009 4.550 -0.004 0.000 0.260 228 Y C -0.603 175.347 175.900 0.084 0.000 1.165 228 Y CA -1.046 57.102 58.100 0.081 0.000 1.189 228 Y CB 0.181 38.640 38.460 -0.003 0.000 1.180 228 Y HN -0.215 nan 8.280 nan 0.000 0.538 229 T N 2.638 117.193 114.554 0.001 0.000 2.881 229 T HA 0.562 4.910 4.350 -0.004 0.000 0.290 229 T C -0.537 174.196 174.700 0.056 0.000 1.000 229 T CA -0.462 61.651 62.100 0.020 0.000 0.978 229 T CB 1.825 70.633 68.868 -0.100 0.000 0.997 229 T HN 0.160 nan 8.240 nan 0.000 0.443 230 I N 2.393 123.023 120.570 0.100 0.000 2.359 230 I HA 0.484 4.651 4.170 -0.004 0.000 0.294 230 I C -0.418 175.754 176.117 0.092 0.000 0.987 230 I CA -1.038 60.319 61.300 0.094 0.000 1.225 230 I CB 1.504 39.575 38.000 0.119 0.000 1.366 230 I HN 0.234 nan 8.210 nan 0.000 0.466 231 V N 7.188 127.151 119.914 0.081 0.000 2.334 231 V HA 0.291 4.408 4.120 -0.004 0.000 0.281 231 V C 0.018 176.165 176.094 0.089 0.000 1.016 231 V CA -0.660 61.711 62.300 0.117 0.000 0.832 231 V CB 1.676 33.566 31.823 0.113 0.000 0.999 231 V HN 0.411 nan 8.190 nan 0.000 0.439 232 V N 4.031 123.993 119.914 0.080 0.000 2.407 232 V HA 0.510 4.628 4.120 -0.004 0.000 0.278 232 V C 0.325 176.451 176.094 0.054 0.000 1.037 232 V CA -0.060 62.268 62.300 0.048 0.000 0.900 232 V CB 1.683 33.521 31.823 0.025 0.000 0.983 232 V HN 0.829 nan 8.190 nan 0.000 0.459 233 S N 3.932 119.664 115.700 0.053 0.000 2.707 233 S HA 0.722 5.190 4.470 -0.004 0.000 0.312 233 S C -0.219 174.412 174.600 0.052 0.000 1.116 233 S CA -0.223 58.014 58.200 0.062 0.000 1.078 233 S CB 1.012 64.256 63.200 0.074 0.000 0.997 233 S HN 1.037 nan 8.310 nan 0.000 0.477 234 A N 4.478 127.330 122.820 0.053 0.000 2.786 234 A HA 0.586 4.903 4.320 -0.004 0.000 0.346 234 A C 0.626 178.251 177.584 0.069 0.000 1.265 234 A CA -0.612 51.463 52.037 0.063 0.000 0.858 234 A CB -0.278 18.764 19.000 0.071 0.000 1.118 234 A HN 0.825 nan 8.150 nan 0.000 0.482 235 T N -1.284 113.310 114.554 0.066 0.000 2.729 235 T HA 0.498 4.845 4.350 -0.004 0.000 0.298 235 T C 1.533 176.272 174.700 0.065 0.000 1.013 235 T CA 0.095 62.234 62.100 0.065 0.000 0.957 235 T CB 0.775 69.679 68.868 0.060 0.000 1.130 235 T HN 0.903 nan 8.240 nan 0.000 0.526 236 A N 0.399 123.255 122.820 0.059 0.000 2.067 236 A HA 0.021 4.339 4.320 -0.004 0.000 0.219 236 A C 2.399 180.015 177.584 0.052 0.000 1.158 236 A CA 1.522 53.593 52.037 0.057 0.000 0.661 236 A CB -1.172 17.859 19.000 0.051 0.000 0.801 236 A HN 0.999 nan 8.150 nan 0.000 0.452 237 S N -0.828 114.902 115.700 0.049 0.000 2.535 237 S HA 0.097 4.564 4.470 -0.004 0.000 0.214 237 S C -0.073 174.557 174.600 0.051 0.000 0.980 237 S CA -0.295 57.931 58.200 0.044 0.000 0.907 237 S CB -0.161 63.061 63.200 0.036 0.000 0.790 237 S HN 0.337 nan 8.310 nan 0.000 0.510 238 D N 3.072 123.510 120.400 0.062 0.000 2.414 238 D HA 0.527 5.164 4.640 -0.004 0.000 0.242 238 D C 0.386 176.739 176.300 0.088 0.000 1.129 238 D CA 0.305 54.352 54.000 0.077 0.000 0.885 238 D CB 1.083 41.935 40.800 0.086 0.000 1.198 238 D HN 0.464 nan 8.370 nan 0.000 0.437 239 A N 1.836 124.715 122.820 0.099 0.000 2.483 239 A HA 0.373 4.690 4.320 -0.004 0.000 0.238 239 A C 1.518 179.179 177.584 0.129 0.000 1.070 239 A CA 0.353 52.447 52.037 0.096 0.000 0.770 239 A CB 0.197 19.251 19.000 0.090 0.000 1.008 239 A HN 0.638 nan 8.150 nan 0.000 0.497 240 A N 3.154 126.036 122.820 0.102 0.000 1.896 240 A HA -0.150 4.167 4.320 -0.004 0.000 0.220 240 A C -0.048 177.664 177.584 0.213 0.000 1.206 240 A CA 2.376 54.491 52.037 0.129 0.000 0.647 240 A CB -1.967 17.076 19.000 0.072 0.000 0.828 240 A HN 0.656 nan 8.150 nan 0.000 0.455 241 P HA -0.170 nan 4.420 nan 0.000 0.216 241 P C 1.476 179.130 177.300 0.590 0.000 1.153 241 P CA 1.109 64.416 63.100 0.345 0.000 0.858 241 P CB -0.174 31.583 31.700 0.095 0.000 0.789 242 L N -0.994 120.502 121.223 0.455 0.000 2.017 242 L HA -0.217 4.120 4.340 -0.004 0.000 0.208 242 L C 2.658 179.667 176.870 0.231 0.000 1.073 242 L CA 1.608 56.636 54.840 0.314 0.000 0.745 242 L CB -1.030 41.160 42.059 0.218 0.000 0.894 242 L HN 0.021 nan 8.230 nan 0.000 0.432 243 Q N -1.038 118.897 119.800 0.225 0.000 2.124 243 Q HA -0.259 4.078 4.340 -0.004 0.000 0.202 243 Q C 2.115 178.249 176.000 0.224 0.000 0.977 243 Q CA 1.904 57.817 55.803 0.184 0.000 0.850 243 Q CB -0.353 28.487 28.738 0.171 0.000 0.901 243 Q HN 0.552 nan 8.270 nan 0.000 0.429 244 Y N 0.966 121.378 120.300 0.187 0.000 2.181 244 Y HA -0.212 4.336 4.550 -0.003 0.000 0.288 244 Y C 1.912 177.971 175.900 0.266 0.000 1.146 244 Y CA 1.026 59.260 58.100 0.223 0.000 1.164 244 Y CB -0.126 38.493 38.460 0.265 0.000 0.982 244 Y HN 0.054 nan 8.280 nan 0.000 0.515 245 L N 0.616 121.909 121.223 0.118 0.000 2.179 245 L HA 0.100 4.437 4.340 -0.004 0.000 0.208 245 L C 2.556 179.447 176.870 0.035 0.000 1.096 245 L CA 1.652 56.514 54.840 0.037 0.000 0.779 245 L CB -1.196 40.926 42.059 0.106 0.000 0.922 245 L HN 0.316 nan 8.230 nan 0.000 0.443 246 A N 0.483 123.313 122.820 0.015 0.000 1.892 246 A HA -0.172 4.145 4.320 -0.004 0.000 0.218 246 A C -0.035 177.525 177.584 -0.039 0.000 1.188 246 A CA 2.198 54.233 52.037 -0.003 0.000 0.631 246 A CB -2.082 16.926 19.000 0.015 0.000 0.822 246 A HN 0.400 nan 8.150 nan 0.000 0.447 247 P HA -0.152 nan 4.420 nan 0.000 0.216 247 P C 0.887 178.034 177.300 -0.254 0.000 1.150 247 P CA 1.290 64.250 63.100 -0.233 0.000 0.837 247 P CB -0.223 31.054 31.700 -0.705 0.000 0.786 248 Y N -0.411 119.797 120.300 -0.153 0.000 2.200 248 Y HA -0.129 4.418 4.550 -0.004 0.000 0.290 248 Y C 2.663 178.529 175.900 -0.057 0.000 1.137 248 Y CA 1.285 59.305 58.100 -0.134 0.000 1.163 248 Y CB -1.289 37.043 38.460 -0.214 0.000 0.988 248 Y HN -0.096 nan 8.280 nan 0.000 0.518 249 S N 0.072 115.826 115.700 0.089 0.000 2.365 249 S HA -0.225 4.243 4.470 -0.004 0.000 0.225 249 S C 2.404 177.034 174.600 0.049 0.000 1.039 249 S CA 1.384 59.608 58.200 0.040 0.000 1.033 249 S CB -1.123 62.078 63.200 0.002 0.000 0.887 249 S HN 0.679 nan 8.310 nan 0.000 0.447 250 G N 0.106 108.943 108.800 0.062 0.000 2.418 250 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.217 250 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.217 250 G C 1.728 176.688 174.900 0.100 0.000 1.158 250 G CA 1.033 46.176 45.100 0.072 0.000 0.771 250 G HN 0.582 nan 8.290 nan 0.000 0.545 251 C N 0.529 119.916 119.300 0.145 0.000 2.393 251 C HA -0.085 4.372 4.460 -0.004 0.000 0.276 251 C C 3.297 178.357 174.990 0.117 0.000 1.215 251 C CA 1.879 60.989 59.018 0.154 0.000 1.743 251 C CB -1.016 26.809 27.740 0.143 0.000 2.044 251 C HN 0.381 nan 8.230 nan 0.000 0.464 252 S N 0.424 116.181 115.700 0.094 0.000 2.365 252 S HA -0.240 4.227 4.470 -0.004 0.000 0.225 252 S C 1.696 176.338 174.600 0.070 0.000 1.039 252 S CA 2.271 60.513 58.200 0.071 0.000 1.033 252 S CB -0.454 62.773 63.200 0.043 0.000 0.887 252 S HN 0.673 nan 8.310 nan 0.000 0.447 253 M N 0.719 120.356 119.600 0.062 0.000 2.346 253 M HA -0.064 4.413 4.480 -0.004 0.000 0.263 253 M C 2.221 178.626 176.300 0.175 0.000 1.064 253 M CA 1.299 56.633 55.300 0.058 0.000 1.083 253 M CB -0.542 32.093 32.600 0.059 0.000 1.399 253 M HN 0.444 nan 8.290 nan 0.000 0.435 254 G N -0.270 108.655 108.800 0.207 0.000 2.459 254 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.213 254 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.213 254 G C 1.313 176.372 174.900 0.266 0.000 1.155 254 G CA 0.054 45.339 45.100 0.309 0.000 0.811 254 G HN 0.430 nan 8.290 nan 0.000 0.534 255 E N -0.427 119.869 120.200 0.160 0.000 2.204 255 E HA -0.170 4.177 4.350 -0.004 0.000 0.195 255 E C 1.881 178.526 176.600 0.075 0.000 0.990 255 E CA 0.713 57.179 56.400 0.110 0.000 0.821 255 E CB -0.200 29.551 29.700 0.084 0.000 0.750 255 E HN 0.618 nan 8.360 nan 0.000 0.477 256 Y N 0.445 120.690 120.300 -0.091 0.000 2.145 256 Y HA -0.264 4.284 4.550 -0.004 0.000 0.286 256 Y C 1.702 177.437 175.900 -0.275 0.000 1.145 256 Y CA 1.644 59.599 58.100 -0.240 0.000 1.148 256 Y CB -0.442 37.765 38.460 -0.421 0.000 0.981 256 Y HN -0.062 nan 8.280 nan 0.000 0.507 257 F N 0.310 120.184 119.950 -0.126 0.000 2.102 257 F HA -0.165 4.360 4.527 -0.004 0.000 0.298 257 F C 2.817 178.512 175.800 -0.175 0.000 1.105 257 F CA 1.773 59.639 58.000 -0.223 0.000 1.239 257 F CB -0.636 38.330 39.000 -0.056 0.000 0.991 257 F HN -0.082 nan 8.300 nan 0.000 0.474 258 R N 0.615 121.183 120.500 0.114 0.000 2.117 258 R HA -0.192 4.145 4.340 -0.004 0.000 0.243 258 R C 0.970 177.270 176.300 0.000 0.000 1.143 258 R CA 2.110 58.247 56.100 0.062 0.000 0.968 258 R CB -0.395 29.955 30.300 0.083 0.000 0.863 258 R HN 0.195 nan 8.270 nan 0.000 0.444 259 D N -0.358 120.016 120.400 -0.043 0.000 2.339 259 D HA 0.036 4.673 4.640 -0.004 0.000 0.217 259 D C -0.053 176.182 176.300 -0.108 0.000 1.050 259 D CA 0.395 54.374 54.000 -0.035 0.000 0.856 259 D CB 0.219 41.015 40.800 -0.007 0.000 0.922 259 D HN 0.187 nan 8.370 nan 0.000 0.518 260 N N -0.004 118.573 118.700 -0.205 0.000 2.541 260 N HA 0.178 4.915 4.740 -0.004 0.000 0.297 260 N C 0.759 176.172 175.510 -0.163 0.000 1.503 260 N CA -0.020 52.888 53.050 -0.237 0.000 0.919 260 N CB 1.367 39.578 38.487 -0.459 0.000 1.305 260 N HN 0.031 nan 8.380 nan 0.000 0.501 261 G N 1.106 109.834 108.800 -0.120 0.000 2.187 261 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.261 261 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.261 261 G C 0.147 174.922 174.900 -0.209 0.000 1.000 261 G CA 0.821 45.844 45.100 -0.128 0.000 0.718 261 G HN 0.349 nan 8.290 nan 0.000 0.519 262 K N -0.932 119.353 120.400 -0.192 0.000 2.258 262 K HA 0.696 5.013 4.320 -0.004 0.000 0.236 262 K C -0.360 176.060 176.600 -0.300 0.000 1.008 262 K CA -0.925 55.269 56.287 -0.156 0.000 0.869 262 K CB 1.057 33.673 32.500 0.194 0.000 1.171 262 K HN 0.418 nan 8.250 nan 0.000 0.447 263 H N -0.488 118.683 119.070 0.169 0.000 2.489 263 H HA 0.602 5.155 4.556 -0.004 0.000 0.343 263 H C -1.059 174.312 175.328 0.072 0.000 1.086 263 H CA -0.852 55.245 56.048 0.082 0.000 1.198 263 H CB 1.935 31.688 29.762 -0.015 0.000 1.490 263 H HN 0.620 nan 8.280 nan 0.000 0.504 264 A N 2.628 125.546 122.820 0.163 0.000 2.413 264 A HA 0.637 4.955 4.320 -0.004 0.000 0.307 264 A C -1.572 176.043 177.584 0.053 0.000 1.087 264 A CA -0.696 51.382 52.037 0.069 0.000 0.750 264 A CB 1.324 20.394 19.000 0.117 0.000 1.296 264 A HN 0.544 nan 8.150 nan 0.000 0.423 265 L N 1.834 123.070 121.223 0.021 0.000 2.356 265 L HA 0.794 5.131 4.340 -0.004 0.000 0.277 265 L C -1.057 175.792 176.870 -0.035 0.000 0.996 265 L CA -0.418 54.420 54.840 -0.003 0.000 0.822 265 L CB 1.290 43.350 42.059 0.003 0.000 1.256 265 L HN 0.686 nan 8.230 nan 0.000 0.413 266 I N 5.019 125.518 120.570 -0.119 0.000 2.465 266 I HA 0.538 4.706 4.170 -0.004 0.000 0.291 266 I C -1.260 174.598 176.117 -0.431 0.000 1.014 266 I CA -0.600 60.529 61.300 -0.286 0.000 1.093 266 I CB 1.487 39.249 38.000 -0.396 0.000 1.267 266 I HN 0.591 nan 8.210 nan 0.000 0.431 267 I N 7.960 128.281 120.570 -0.416 0.000 2.377 267 I HA 0.277 4.445 4.170 -0.004 0.000 0.293 267 I C -1.098 174.657 176.117 -0.603 0.000 0.987 267 I CA -0.091 60.985 61.300 -0.373 0.000 1.185 267 I CB 1.253 39.186 38.000 -0.112 0.000 1.341 267 I HN 0.335 nan 8.210 nan 0.000 0.455 268 Y N 3.931 124.104 120.300 -0.211 0.000 2.587 268 Y HA 0.385 4.933 4.550 -0.004 0.000 0.328 268 Y C -0.166 175.587 175.900 -0.245 0.000 0.980 268 Y CA -0.755 57.192 58.100 -0.255 0.000 1.272 268 Y CB 0.840 39.158 38.460 -0.236 0.000 1.094 268 Y HN 0.396 nan 8.280 nan 0.000 0.503 269 D N 3.718 123.987 120.400 -0.219 0.000 2.477 269 D HA 0.188 4.826 4.640 -0.004 0.000 0.239 269 D C -1.227 175.029 176.300 -0.074 0.000 1.102 269 D CA -0.381 53.528 54.000 -0.152 0.000 0.901 269 D CB 0.336 41.017 40.800 -0.198 0.000 1.026 269 D HN 0.677 nan 8.370 nan 0.000 0.515 270 D N 0.362 120.751 120.400 -0.019 0.000 2.552 270 D HA 0.233 4.870 4.640 -0.004 0.000 0.239 270 D C 0.873 177.157 176.300 -0.027 0.000 1.139 270 D CA -0.750 53.239 54.000 -0.019 0.000 0.914 270 D CB 1.126 41.928 40.800 0.003 0.000 1.461 270 D HN 0.081 nan 8.370 nan 0.000 0.462 271 L N 0.401 121.570 121.223 -0.089 0.000 2.478 271 L HA -0.016 4.322 4.340 -0.004 0.000 0.223 271 L C 1.736 178.602 176.870 -0.007 0.000 1.140 271 L CA 0.391 55.137 54.840 -0.156 0.000 0.842 271 L CB -0.425 41.302 42.059 -0.553 0.000 0.953 271 L HN 0.425 nan 8.230 nan 0.000 0.452 272 S N 0.368 116.077 115.700 0.016 0.000 2.356 272 S HA -0.170 4.298 4.470 -0.004 0.000 0.223 272 S C 1.954 176.643 174.600 0.147 0.000 1.032 272 S CA 1.353 59.606 58.200 0.087 0.000 1.005 272 S CB -0.050 63.193 63.200 0.072 0.000 0.867 272 S HN 0.419 nan 8.310 nan 0.000 0.449 273 K N 0.912 121.381 120.400 0.115 0.000 2.155 273 K HA -0.031 4.286 4.320 -0.004 0.000 0.203 273 K C 2.419 179.116 176.600 0.161 0.000 1.052 273 K CA 0.708 57.072 56.287 0.128 0.000 0.948 273 K CB -0.119 32.436 32.500 0.092 0.000 0.728 273 K HN 0.339 nan 8.250 nan 0.000 0.448 274 Q N 0.875 120.768 119.800 0.155 0.000 2.119 274 Q HA -0.114 4.224 4.340 -0.004 0.000 0.201 274 Q C 2.037 178.217 176.000 0.299 0.000 0.972 274 Q CA 1.328 57.248 55.803 0.196 0.000 0.847 274 Q CB -0.029 28.777 28.738 0.113 0.000 0.903 274 Q HN 0.292 nan 8.270 nan 0.000 0.433 275 A N 0.212 123.228 122.820 0.327 0.000 1.908 275 A HA -0.139 4.178 4.320 -0.004 0.000 0.218 275 A C 2.238 180.120 177.584 0.497 0.000 1.181 275 A CA 1.584 53.854 52.037 0.388 0.000 0.627 275 A CB -0.729 18.435 19.000 0.274 0.000 0.818 275 A HN 0.288 nan 8.150 nan 0.000 0.445 276 V N -0.200 119.949 119.914 0.392 0.000 2.295 276 V HA -0.250 3.867 4.120 -0.004 0.000 0.246 276 V C 3.070 179.268 176.094 0.174 0.000 1.049 276 V CA 1.935 64.387 62.300 0.254 0.000 1.024 276 V CB -1.260 30.670 31.823 0.178 0.000 0.648 276 V HN 0.626 nan 8.190 nan 0.000 0.447 277 A N -0.742 122.203 122.820 0.208 0.000 1.908 277 A HA -0.297 4.021 4.320 -0.004 0.000 0.218 277 A C 2.192 179.907 177.584 0.219 0.000 1.181 277 A CA 2.311 54.466 52.037 0.197 0.000 0.627 277 A CB -0.799 18.342 19.000 0.234 0.000 0.818 277 A HN 0.665 nan 8.150 nan 0.000 0.445 278 Y N 0.427 120.836 120.300 0.181 0.000 2.200 278 Y HA -0.164 4.384 4.550 -0.003 0.000 0.290 278 Y C 2.452 178.388 175.900 0.060 0.000 1.137 278 Y CA 1.893 60.069 58.100 0.127 0.000 1.163 278 Y CB -0.536 38.079 38.460 0.258 0.000 0.988 278 Y HN 0.337 nan 8.280 nan 0.000 0.518 279 R N 0.454 120.926 120.500 -0.047 0.000 2.094 279 R HA -0.303 4.035 4.340 -0.004 0.000 0.239 279 R C 2.491 178.672 176.300 -0.198 0.000 1.137 279 R CA 2.259 58.243 56.100 -0.194 0.000 0.943 279 R CB -0.608 29.579 30.300 -0.189 0.000 0.850 279 R HN 0.614 nan 8.270 nan 0.000 0.433 280 Q N 0.277 120.014 119.800 -0.105 0.000 2.029 280 Q HA -0.290 4.047 4.340 -0.004 0.000 0.209 280 Q C 2.222 178.152 176.000 -0.116 0.000 0.999 280 Q CA 2.481 58.231 55.803 -0.088 0.000 0.857 280 Q CB -0.234 28.485 28.738 -0.031 0.000 0.926 280 Q HN 0.502 nan 8.270 nan 0.000 0.415 281 M N -0.257 119.271 119.600 -0.119 0.000 2.082 281 M HA -0.214 4.263 4.480 -0.004 0.000 0.258 281 M C 2.376 178.551 176.300 -0.208 0.000 1.069 281 M CA 2.078 57.288 55.300 -0.151 0.000 1.102 281 M CB -0.217 32.287 32.600 -0.160 0.000 1.336 281 M HN 0.322 nan 8.290 nan 0.000 0.404 282 S N 0.236 115.735 115.700 -0.336 0.000 2.382 282 S HA -0.102 4.366 4.470 -0.004 0.000 0.228 282 S C 1.749 176.229 174.600 -0.200 0.000 1.027 282 S CA 1.095 59.096 58.200 -0.331 0.000 0.991 282 S CB -0.349 62.508 63.200 -0.571 0.000 0.823 282 S HN 0.552 nan 8.310 nan 0.000 0.469 283 L N 0.775 121.888 121.223 -0.182 0.000 2.056 283 L HA -0.017 4.320 4.340 -0.004 0.000 0.207 283 L C 2.313 179.125 176.870 -0.096 0.000 1.078 283 L CA 0.983 55.748 54.840 -0.125 0.000 0.749 283 L CB -0.481 41.506 42.059 -0.119 0.000 0.901 283 L HN 0.334 nan 8.230 nan 0.000 0.433 284 L N -0.563 120.602 121.223 -0.097 0.000 2.275 284 L HA -0.175 4.163 4.340 -0.004 0.000 0.215 284 L C 2.158 178.986 176.870 -0.069 0.000 1.119 284 L CA 0.751 55.546 54.840 -0.075 0.000 0.790 284 L CB -0.253 41.763 42.059 -0.071 0.000 0.919 284 L HN 0.280 nan 8.230 nan 0.000 0.443 285 L N -0.225 120.949 121.223 -0.082 0.000 2.610 285 L HA 0.032 4.369 4.340 -0.004 0.000 0.232 285 L C 0.693 177.532 176.870 -0.052 0.000 1.149 285 L CA -0.005 54.795 54.840 -0.066 0.000 0.872 285 L CB -0.073 41.940 42.059 -0.076 0.000 0.992 285 L HN 0.302 nan 8.230 nan 0.000 0.447 286 R N -0.696 119.771 120.500 -0.056 0.000 3.936 286 R HA -0.157 4.180 4.340 -0.004 0.000 0.366 286 R C -0.087 176.189 176.300 -0.041 0.000 1.158 286 R CA 0.550 56.624 56.100 -0.044 0.000 0.969 286 R CB -2.209 28.072 30.300 -0.031 0.000 1.504 286 R HN 0.398 nan 8.270 nan 0.000 0.538 287 R N 1.824 122.293 120.500 -0.052 0.000 2.316 287 R HA 0.203 4.541 4.340 -0.004 0.000 0.314 287 R C -2.012 174.261 176.300 -0.044 0.000 1.069 287 R CA -1.507 54.567 56.100 -0.042 0.000 0.959 287 R CB 0.353 30.624 30.300 -0.048 0.000 0.987 287 R HN -0.113 nan 8.270 nan 0.000 0.446 288 P HA 0.010 nan 4.420 nan 0.000 0.265 288 P C -2.224 175.062 177.300 -0.023 0.000 1.193 288 P CA -0.836 62.250 63.100 -0.024 0.000 0.765 288 P CB 0.090 31.783 31.700 -0.012 0.000 0.823 289 P HA 0.180 nan 4.420 nan 0.000 0.272 289 P C 0.229 177.530 177.300 0.001 0.000 1.223 289 P CA 0.100 63.184 63.100 -0.027 0.000 0.784 289 P CB 0.846 32.519 31.700 -0.045 0.000 0.923 290 G N 1.066 109.884 108.800 0.031 0.000 3.175 290 G HA2 0.333 4.290 3.960 -0.004 0.000 0.153 290 G HA3 0.333 4.290 3.960 -0.004 0.000 0.153 290 G C -0.561 174.349 174.900 0.018 0.000 1.216 290 G CA -0.824 44.298 45.100 0.037 0.000 0.943 290 G HN 0.513 nan 8.290 nan 0.000 0.611 291 R N 0.657 121.143 120.500 -0.024 0.000 2.538 291 R HA 0.107 4.445 4.340 -0.004 0.000 0.282 291 R C 0.066 176.378 176.300 0.021 0.000 1.009 291 R CA 0.804 56.821 56.100 -0.138 0.000 1.063 291 R CB -0.220 29.780 30.300 -0.500 0.000 0.945 291 R HN 0.690 nan 8.270 nan 0.000 0.414 292 E N 2.676 122.890 120.200 0.025 0.000 2.539 292 E HA -0.350 3.997 4.350 -0.004 0.000 0.253 292 E C 0.388 177.015 176.600 0.044 0.000 1.145 292 E CA 0.470 56.940 56.400 0.117 0.000 0.738 292 E CB -1.138 28.740 29.700 0.297 0.000 1.308 292 E HN 0.885 nan 8.360 nan 0.000 0.409 293 A N -2.566 120.249 122.820 -0.008 0.000 3.396 293 A HA -0.323 3.995 4.320 -0.004 0.000 0.267 293 A C 0.245 177.746 177.584 -0.138 0.000 1.139 293 A CA 1.748 53.727 52.037 -0.097 0.000 1.115 293 A CB -1.991 16.915 19.000 -0.156 0.000 1.133 293 A HN 0.447 nan 8.150 nan 0.000 0.920 294 Y N 0.251 120.582 120.300 0.051 0.000 2.379 294 Y HA 0.405 4.953 4.550 -0.003 0.000 0.337 294 Y C -1.470 174.461 175.900 0.051 0.000 1.238 294 Y CA -1.089 57.055 58.100 0.073 0.000 1.405 294 Y CB 0.054 38.629 38.460 0.191 0.000 1.310 294 Y HN 0.177 nan 8.280 nan 0.000 0.569 295 P HA -0.004 nan 4.420 nan 0.000 0.270 295 P C 0.655 178.091 177.300 0.228 0.000 1.223 295 P CA 0.362 63.535 63.100 0.122 0.000 0.785 295 P CB 0.680 32.399 31.700 0.031 0.000 0.923 296 G N 1.678 110.583 108.800 0.176 0.000 2.442 296 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.219 296 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.219 296 G C 0.642 175.687 174.900 0.243 0.000 1.141 296 G CA 0.750 45.959 45.100 0.183 0.000 0.763 296 G HN 0.639 nan 8.290 nan 0.000 0.554 297 D N 0.467 121.034 120.400 0.280 0.000 2.434 297 D HA 0.097 4.735 4.640 -0.004 0.000 0.232 297 D C 1.675 178.173 176.300 0.331 0.000 1.166 297 D CA -0.386 53.808 54.000 0.323 0.000 0.830 297 D CB 0.235 41.237 40.800 0.337 0.000 0.960 297 D HN 0.130 nan 8.370 nan 0.000 0.497 298 V N -0.127 119.976 119.914 0.315 0.000 2.809 298 V HA -0.110 4.007 4.120 -0.004 0.000 0.256 298 V C 1.655 177.751 176.094 0.003 0.000 1.080 298 V CA 0.986 63.396 62.300 0.183 0.000 1.102 298 V CB -0.820 31.124 31.823 0.203 0.000 0.705 298 V HN 0.254 nan 8.190 nan 0.000 0.475 299 F N 0.274 120.228 119.950 0.006 0.000 2.084 299 F HA -0.200 4.324 4.527 -0.005 0.000 0.296 299 F C 2.143 177.970 175.800 0.046 0.000 1.111 299 F CA 2.365 60.362 58.000 -0.005 0.000 1.224 299 F CB -0.786 38.235 39.000 0.035 0.000 0.991 299 F HN 0.328 nan 8.300 nan 0.000 0.471 300 Y N 0.881 121.117 120.300 -0.106 0.000 2.207 300 Y HA -0.215 4.332 4.550 -0.005 0.000 0.287 300 Y C 2.221 177.979 175.900 -0.237 0.000 1.156 300 Y CA 1.637 59.621 58.100 -0.193 0.000 1.182 300 Y CB -0.994 37.481 38.460 0.025 0.000 0.979 300 Y HN 0.268 nan 8.280 nan 0.000 0.521 301 L N -0.228 120.783 121.223 -0.353 0.000 2.021 301 L HA -0.318 4.019 4.340 -0.004 0.000 0.215 301 L C 2.092 178.720 176.870 -0.403 0.000 1.074 301 L CA 2.614 57.163 54.840 -0.484 0.000 0.760 301 L CB -0.725 40.970 42.059 -0.606 0.000 0.889 301 L HN 0.400 nan 8.230 nan 0.000 0.433 302 H N -2.218 116.638 119.070 -0.358 0.000 2.486 302 H HA 0.030 4.584 4.556 -0.004 0.000 0.287 302 H C 2.376 177.452 175.328 -0.421 0.000 1.010 302 H CA 0.661 56.475 56.048 -0.389 0.000 1.324 302 H CB 0.072 29.637 29.762 -0.328 0.000 1.446 302 H HN 0.521 nan 8.280 nan 0.000 0.537 303 S N 1.966 117.395 115.700 -0.452 0.000 2.359 303 S HA -0.276 4.191 4.470 -0.004 0.000 0.224 303 S C 2.134 176.586 174.600 -0.246 0.000 1.035 303 S CA 1.510 59.433 58.200 -0.462 0.000 1.018 303 S CB -0.313 62.373 63.200 -0.857 0.000 0.876 303 S HN 0.562 nan 8.310 nan 0.000 0.448 304 R N 0.746 121.071 120.500 -0.292 0.000 2.148 304 R HA 0.087 4.424 4.340 -0.004 0.000 0.227 304 R C 2.359 178.591 176.300 -0.113 0.000 1.103 304 R CA 1.270 57.249 56.100 -0.200 0.000 0.983 304 R CB -0.752 29.297 30.300 -0.418 0.000 0.874 304 R HN 0.479 nan 8.270 nan 0.000 0.451 305 L N 1.033 122.170 121.223 -0.144 0.000 2.027 305 L HA 0.012 4.349 4.340 -0.004 0.000 0.206 305 L C 2.031 178.805 176.870 -0.159 0.000 1.074 305 L CA 1.569 56.291 54.840 -0.196 0.000 0.745 305 L CB -0.165 41.574 42.059 -0.534 0.000 0.898 305 L HN 0.224 nan 8.230 nan 0.000 0.433 306 L N -0.868 120.260 121.223 -0.158 0.000 2.341 306 L HA -0.002 4.335 4.340 -0.004 0.000 0.214 306 L C 2.380 179.234 176.870 -0.027 0.000 1.115 306 L CA 0.304 55.098 54.840 -0.077 0.000 0.820 306 L CB -0.465 41.537 42.059 -0.096 0.000 0.944 306 L HN 0.276 nan 8.230 nan 0.000 0.452 307 E N 0.590 120.767 120.200 -0.039 0.000 2.268 307 E HA -0.168 4.179 4.350 -0.004 0.000 0.195 307 E C 1.991 178.593 176.600 0.002 0.000 0.995 307 E CA 0.767 57.160 56.400 -0.011 0.000 0.836 307 E CB 0.096 29.792 29.700 -0.007 0.000 0.763 307 E HN 0.480 nan 8.360 nan 0.000 0.491 308 R N 0.316 120.821 120.500 0.008 0.000 2.276 308 R HA 0.107 4.444 4.340 -0.004 0.000 0.203 308 R C 0.829 177.155 176.300 0.043 0.000 1.017 308 R CA 0.256 56.373 56.100 0.027 0.000 1.010 308 R CB 0.184 30.508 30.300 0.040 0.000 0.900 308 R HN -0.087 nan 8.270 nan 0.000 0.469 309 A N 1.395 124.244 122.820 0.047 0.000 2.404 309 A HA 0.598 4.915 4.320 -0.004 0.000 0.273 309 A C -0.183 177.418 177.584 0.029 0.000 1.144 309 A CA 0.049 52.116 52.037 0.049 0.000 0.806 309 A CB 0.288 19.321 19.000 0.055 0.000 1.080 309 A HN 0.293 nan 8.150 nan 0.000 0.509 310 A N 2.520 125.359 122.820 0.031 0.000 2.608 310 A HA 0.699 5.016 4.320 -0.004 0.000 0.292 310 A C -0.839 176.762 177.584 0.027 0.000 1.066 310 A CA -0.753 51.293 52.037 0.016 0.000 0.676 310 A CB 1.071 20.069 19.000 -0.003 0.000 1.277 310 A HN 0.924 nan 8.150 nan 0.000 0.413 311 K N 1.550 121.960 120.400 0.016 0.000 2.235 311 K HA 0.668 4.986 4.320 -0.004 0.000 0.266 311 K C -0.665 175.944 176.600 0.016 0.000 0.980 311 K CA -0.333 55.974 56.287 0.033 0.000 0.849 311 K CB 0.677 33.191 32.500 0.022 0.000 1.098 311 K HN 0.595 nan 8.250 nan 0.000 0.445 312 M N 3.217 122.840 119.600 0.038 0.000 2.314 312 M HA 0.247 4.724 4.480 -0.004 0.000 0.342 312 M C 0.077 176.412 176.300 0.058 0.000 1.171 312 M CA -0.878 54.438 55.300 0.027 0.000 1.098 312 M CB 0.611 33.251 32.600 0.066 0.000 1.559 312 M HN 0.785 nan 8.290 nan 0.000 0.459 313 N N 1.010 119.747 118.700 0.062 0.000 2.381 313 N HA 0.087 4.824 4.740 -0.004 0.000 0.254 313 N C 0.085 175.671 175.510 0.127 0.000 1.264 313 N CA -0.235 52.868 53.050 0.088 0.000 0.942 313 N CB 0.484 39.019 38.487 0.080 0.000 1.190 313 N HN 0.408 nan 8.380 nan 0.000 0.495 314 D N -0.402 120.054 120.400 0.093 0.000 2.178 314 D HA -0.111 4.526 4.640 -0.004 0.000 0.201 314 D C 1.687 178.030 176.300 0.073 0.000 0.980 314 D CA 1.577 55.620 54.000 0.073 0.000 0.842 314 D CB -0.559 40.269 40.800 0.048 0.000 0.948 314 D HN 0.710 nan 8.370 nan 0.000 0.472 315 A N 0.102 122.983 122.820 0.101 0.000 1.933 315 A HA -0.157 4.160 4.320 -0.004 0.000 0.218 315 A C 1.665 179.243 177.584 -0.011 0.000 1.175 315 A CA 0.934 53.002 52.037 0.052 0.000 0.628 315 A CB -0.765 18.291 19.000 0.094 0.000 0.814 315 A HN 0.178 nan 8.150 nan 0.000 0.444 316 F N -0.866 119.079 119.950 -0.008 0.000 2.692 316 F HA 0.364 4.889 4.527 -0.004 0.000 0.303 316 F C 1.783 177.568 175.800 -0.024 0.000 1.114 316 F CA 0.725 58.717 58.000 -0.014 0.000 1.361 316 F CB 0.389 39.384 39.000 -0.008 0.000 1.063 316 F HN 0.389 nan 8.300 nan 0.000 0.550 317 G N -0.792 108.063 108.800 0.092 0.000 2.231 317 G HA2 -0.104 3.853 3.960 -0.004 0.000 0.206 317 G HA3 -0.104 3.853 3.960 -0.004 0.000 0.206 317 G C 1.236 176.153 174.900 0.029 0.000 0.996 317 G CA -0.148 44.970 45.100 0.030 0.000 0.645 317 G HN 0.962 nan 8.290 nan 0.000 0.498 318 G N -0.427 108.414 108.800 0.069 0.000 2.168 318 G HA2 0.160 4.117 3.960 -0.004 0.000 0.263 318 G HA3 0.160 4.117 3.960 -0.004 0.000 0.263 318 G C 1.523 176.466 174.900 0.071 0.000 0.977 318 G CA 1.153 46.298 45.100 0.075 0.000 0.659 318 G HN 2.092 nan 8.290 nan 0.000 0.533 319 G N -0.489 108.309 108.800 -0.004 0.000 2.653 319 G HA2 0.693 4.650 3.960 -0.004 0.000 0.265 319 G HA3 0.693 4.650 3.960 -0.004 0.000 0.265 319 G C 0.303 175.255 174.900 0.087 0.000 1.237 319 G CA 1.018 46.060 45.100 -0.097 0.000 0.946 319 G HN 1.904 nan 8.290 nan 0.000 0.522 320 S N -1.603 114.191 115.700 0.156 0.000 2.547 320 S HA 0.538 5.005 4.470 -0.004 0.000 0.270 320 S C -1.550 173.145 174.600 0.159 0.000 1.150 320 S CA -0.814 57.503 58.200 0.194 0.000 0.850 320 S CB 1.802 65.154 63.200 0.253 0.000 1.118 320 S HN 1.094 nan 8.310 nan 0.000 0.461 321 L N 1.928 123.216 121.223 0.108 0.000 2.356 321 L HA 0.792 5.130 4.340 -0.004 0.000 0.277 321 L C -0.701 176.203 176.870 0.058 0.000 0.996 321 L CA 0.263 55.160 54.840 0.094 0.000 0.822 321 L CB 1.903 44.020 42.059 0.096 0.000 1.256 321 L HN 0.927 nan 8.230 nan 0.000 0.413 322 T N 4.424 118.999 114.554 0.036 0.000 2.797 322 T HA 0.845 5.192 4.350 -0.004 0.000 0.279 322 T C -0.499 174.193 174.700 -0.013 0.000 0.991 322 T CA -0.322 61.783 62.100 0.008 0.000 0.979 322 T CB 1.469 70.331 68.868 -0.010 0.000 0.943 322 T HN 0.802 nan 8.240 nan 0.000 0.444 323 A N 3.289 126.106 122.820 -0.005 0.000 2.342 323 A HA 0.783 5.101 4.320 -0.004 0.000 0.323 323 A C -0.596 176.976 177.584 -0.021 0.000 1.125 323 A CA -0.742 51.281 52.037 -0.024 0.000 0.785 323 A CB 0.643 19.696 19.000 0.088 0.000 1.221 323 A HN 0.859 nan 8.150 nan 0.000 0.463 324 L N 4.334 125.517 121.223 -0.067 0.000 2.445 324 L HA 0.326 4.663 4.340 -0.004 0.000 0.252 324 L C -2.333 174.529 176.870 -0.014 0.000 1.105 324 L CA -1.748 53.074 54.840 -0.030 0.000 0.943 324 L CB 1.260 43.303 42.059 -0.027 0.000 1.277 324 L HN 0.486 nan 8.230 nan 0.000 0.465 325 P HA 0.152 nan 4.420 nan 0.000 0.274 325 P C -0.527 176.775 177.300 0.003 0.000 1.231 325 P CA -0.162 62.982 63.100 0.073 0.000 0.790 325 P CB 1.995 33.702 31.700 0.012 0.000 0.951 326 V N 3.524 123.430 119.914 -0.013 0.000 2.540 326 V HA 0.412 4.529 4.120 -0.004 0.000 0.302 326 V C 0.223 176.300 176.094 -0.029 0.000 1.035 326 V CA -0.586 61.709 62.300 -0.008 0.000 0.873 326 V CB 1.818 33.645 31.823 0.007 0.000 0.992 326 V HN 0.415 nan 8.190 nan 0.000 0.428 327 I N 3.305 123.869 120.570 -0.010 0.000 2.608 327 I HA 0.477 4.645 4.170 -0.004 0.000 0.295 327 I C -0.123 176.012 176.117 0.030 0.000 1.049 327 I CA -0.475 60.819 61.300 -0.011 0.000 1.063 327 I CB 2.231 40.211 38.000 -0.032 0.000 1.248 327 I HN 0.753 nan 8.210 nan 0.000 0.424 328 E N 4.555 124.777 120.200 0.038 0.000 2.113 328 E HA 0.374 4.721 4.350 -0.004 0.000 0.273 328 E C -0.541 176.100 176.600 0.068 0.000 0.924 328 E CA -0.400 56.034 56.400 0.057 0.000 0.764 328 E CB 1.201 30.933 29.700 0.053 0.000 1.104 328 E HN 0.716 nan 8.360 nan 0.000 0.406 329 T N 1.929 116.536 114.554 0.090 0.000 2.788 329 T HA 0.268 4.615 4.350 -0.004 0.000 0.280 329 T C 0.103 174.857 174.700 0.090 0.000 0.984 329 T CA -0.862 61.294 62.100 0.093 0.000 0.972 329 T CB 1.210 70.159 68.868 0.135 0.000 1.039 329 T HN 0.363 nan 8.240 nan 0.000 0.530 330 Q N 0.083 119.935 119.800 0.087 0.000 2.325 330 Q HA 0.537 4.874 4.340 -0.004 0.000 0.270 330 Q C 0.293 176.342 176.000 0.082 0.000 1.020 330 Q CA -0.275 55.576 55.803 0.080 0.000 0.785 330 Q CB 1.530 30.315 28.738 0.078 0.000 1.259 330 Q HN 1.206 nan 8.270 nan 0.000 0.452 331 A N 2.131 124.999 122.820 0.080 0.000 2.748 331 A HA -0.176 4.141 4.320 -0.004 0.000 0.297 331 A C 1.139 178.787 177.584 0.107 0.000 1.508 331 A CA 1.604 53.690 52.037 0.082 0.000 0.799 331 A CB -2.123 16.917 19.000 0.068 0.000 1.011 331 A HN 1.611 nan 8.150 nan 0.000 0.500 332 G N -1.343 107.544 108.800 0.144 0.000 2.168 332 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.263 332 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.263 332 G C 0.007 175.033 174.900 0.210 0.000 0.977 332 G CA 1.004 46.249 45.100 0.242 0.000 0.659 332 G HN 1.535 nan 8.290 nan 0.000 0.533 333 D N 0.953 121.415 120.400 0.103 0.000 2.508 333 D HA 0.390 5.028 4.640 -0.004 0.000 0.224 333 D C 1.998 178.265 176.300 -0.055 0.000 1.171 333 D CA 0.362 54.378 54.000 0.028 0.000 1.006 333 D CB 0.269 41.092 40.800 0.039 0.000 1.073 333 D HN 0.499 nan 8.370 nan 0.000 0.513 334 V N 0.674 120.454 119.914 -0.224 0.000 2.913 334 V HA -0.100 4.018 4.120 -0.004 0.000 0.260 334 V C 1.921 177.895 176.094 -0.201 0.000 1.098 334 V CA 0.961 63.047 62.300 -0.357 0.000 1.121 334 V CB -0.447 30.892 31.823 -0.808 0.000 0.714 334 V HN 0.280 nan 8.190 nan 0.000 0.487 335 S N 0.056 115.679 115.700 -0.127 0.000 2.603 335 S HA 0.494 4.961 4.470 -0.004 0.000 0.220 335 S C 1.266 175.858 174.600 -0.015 0.000 0.967 335 S CA 0.373 58.534 58.200 -0.066 0.000 0.920 335 S CB -0.363 62.811 63.200 -0.043 0.000 0.773 335 S HN 0.874 nan 8.310 nan 0.000 0.529 336 A N 0.305 123.125 122.820 -0.000 0.000 2.292 336 A HA 0.372 4.689 4.320 -0.004 0.000 0.265 336 A C 0.850 178.485 177.584 0.085 0.000 1.133 336 A CA -0.121 51.950 52.037 0.057 0.000 0.807 336 A CB -0.289 18.752 19.000 0.069 0.000 1.102 336 A HN 0.430 nan 8.150 nan 0.000 0.502 337 Y N 0.185 120.486 120.300 0.002 0.000 2.060 337 Y HA -0.206 4.342 4.550 -0.003 0.000 0.276 337 Y C 1.855 177.750 175.900 -0.009 0.000 1.127 337 Y CA 2.412 60.512 58.100 0.001 0.000 1.104 337 Y CB -0.688 37.781 38.460 0.015 0.000 0.983 337 Y HN 0.464 nan 8.280 nan 0.000 0.483 338 I N 0.659 121.070 120.570 -0.264 0.000 2.151 338 I HA -0.263 3.904 4.170 -0.004 0.000 0.243 338 I C -0.709 175.296 176.117 -0.187 0.000 1.080 338 I CA 1.764 62.852 61.300 -0.354 0.000 1.339 338 I CB -1.912 35.940 38.000 -0.246 0.000 1.039 338 I HN 0.243 nan 8.210 nan 0.000 0.409 339 P HA -0.200 nan 4.420 nan 0.000 0.214 339 P C 1.780 179.031 177.300 -0.083 0.000 1.163 339 P CA 2.437 65.491 63.100 -0.077 0.000 0.889 339 P CB -0.420 31.242 31.700 -0.063 0.000 0.790 340 T N -3.993 110.511 114.554 -0.083 0.000 2.867 340 T HA -0.115 4.232 4.350 -0.004 0.000 0.268 340 T C 1.727 176.396 174.700 -0.051 0.000 1.057 340 T CA 1.159 63.222 62.100 -0.062 0.000 1.136 340 T CB -1.096 67.749 68.868 -0.039 0.000 0.874 340 T HN -0.049 nan 8.240 nan 0.000 0.466 341 N N 1.589 120.224 118.700 -0.108 0.000 2.018 341 N HA -0.086 4.651 4.740 -0.004 0.000 0.196 341 N C 1.958 177.528 175.510 0.100 0.000 1.043 341 N CA 1.592 54.642 53.050 -0.001 0.000 0.856 341 N CB -0.918 37.503 38.487 -0.110 0.000 1.042 341 N HN 0.367 nan 8.380 nan 0.000 0.423 342 V N 1.222 121.142 119.914 0.011 0.000 2.358 342 V HA -0.125 3.993 4.120 -0.004 0.000 0.246 342 V C 2.232 178.323 176.094 -0.005 0.000 1.047 342 V CA 1.077 63.368 62.300 -0.015 0.000 1.035 342 V CB -0.482 31.285 31.823 -0.093 0.000 0.658 342 V HN 0.243 nan 8.190 nan 0.000 0.452 343 I N 1.472 122.034 120.570 -0.014 0.000 2.264 343 I HA -0.233 3.935 4.170 -0.004 0.000 0.248 343 I C 2.510 178.639 176.117 0.020 0.000 1.111 343 I CA 1.939 63.233 61.300 -0.010 0.000 1.382 343 I CB -0.398 37.581 38.000 -0.034 0.000 1.060 343 I HN 0.480 nan 8.210 nan 0.000 0.418 344 S N 0.037 115.767 115.700 0.050 0.000 2.607 344 S HA 0.073 4.540 4.470 -0.004 0.000 0.224 344 S C 1.581 176.278 174.600 0.162 0.000 0.969 344 S CA 0.408 58.660 58.200 0.087 0.000 0.927 344 S CB -0.357 62.884 63.200 0.068 0.000 0.772 344 S HN 0.432 nan 8.310 nan 0.000 0.533 345 I N 1.481 122.130 120.570 0.132 0.000 3.039 345 I HA 0.075 4.242 4.170 -0.004 0.000 0.270 345 I C 1.535 177.676 176.117 0.040 0.000 1.150 345 I CA 0.641 61.998 61.300 0.096 0.000 1.448 345 I CB -0.200 37.800 38.000 -0.000 0.000 1.197 345 I HN 0.362 nan 8.210 nan 0.000 0.450 346 T N -1.759 112.807 114.554 0.019 0.000 2.732 346 T HA 0.109 4.456 4.350 -0.004 0.000 0.287 346 T C 0.214 174.923 174.700 0.016 0.000 0.993 346 T CA -0.484 61.621 62.100 0.009 0.000 0.966 346 T CB 0.595 69.463 68.868 -0.000 0.000 1.047 346 T HN 0.007 nan 8.240 nan 0.000 0.527 347 D N 0.886 121.294 120.400 0.012 0.000 3.072 347 D HA 0.443 5.080 4.640 -0.004 0.000 0.250 347 D C 0.978 177.285 176.300 0.011 0.000 1.304 347 D CA 0.385 54.392 54.000 0.012 0.000 0.861 347 D CB -0.449 40.356 40.800 0.008 0.000 1.062 347 D HN 1.019 nan 8.370 nan 0.000 0.481 348 G N 1.255 110.062 108.800 0.013 0.000 2.408 348 G HA2 0.078 4.036 3.960 -0.004 0.000 0.682 348 G HA3 0.078 4.036 3.960 -0.004 0.000 0.682 348 G C -1.476 173.435 174.900 0.018 0.000 1.303 348 G CA -0.967 44.142 45.100 0.015 0.000 0.966 348 G HN 0.223 nan 8.290 nan 0.000 0.560 349 Q N -0.940 118.878 119.800 0.028 0.000 2.391 349 Q HA 0.646 4.984 4.340 -0.004 0.000 0.279 349 Q C -1.586 174.457 176.000 0.071 0.000 1.028 349 Q CA -0.923 54.906 55.803 0.043 0.000 0.836 349 Q CB 1.698 30.456 28.738 0.033 0.000 1.414 349 Q HN 0.985 nan 8.270 nan 0.000 0.397 350 I N 2.636 123.258 120.570 0.086 0.000 2.330 350 I HA 0.314 4.481 4.170 -0.004 0.000 0.286 350 I C -0.879 175.342 176.117 0.173 0.000 1.025 350 I CA -0.718 60.642 61.300 0.101 0.000 1.197 350 I CB 0.765 38.801 38.000 0.060 0.000 1.358 350 I HN 0.479 nan 8.210 nan 0.000 0.467 351 F N 8.325 128.281 119.950 0.011 0.000 2.371 351 F HA 0.541 5.065 4.527 -0.004 0.000 0.363 351 F C -0.671 175.140 175.800 0.018 0.000 1.122 351 F CA -0.906 57.101 58.000 0.013 0.000 1.129 351 F CB 0.501 39.509 39.000 0.013 0.000 1.173 351 F HN 0.177 nan 8.300 nan 0.000 0.489 352 L N 5.689 126.705 121.223 -0.344 0.000 2.343 352 L HA 0.542 4.880 4.340 -0.004 0.000 0.275 352 L C -0.451 176.006 176.870 -0.689 0.000 1.056 352 L CA -0.698 53.905 54.840 -0.395 0.000 0.804 352 L CB 1.505 43.472 42.059 -0.153 0.000 1.203 352 L HN 0.512 nan 8.230 nan 0.000 0.440 353 E N -0.344 119.578 120.200 -0.464 0.000 2.293 353 E HA 0.213 4.560 4.350 -0.004 0.000 0.270 353 E C 0.148 176.663 176.600 -0.142 0.000 0.879 353 E CA -0.408 55.779 56.400 -0.355 0.000 0.756 353 E CB 2.226 31.724 29.700 -0.337 0.000 1.208 353 E HN 0.727 nan 8.360 nan 0.000 0.428 354 T N -1.171 113.324 114.554 -0.097 0.000 2.788 354 T HA -0.200 4.148 4.350 -0.004 0.000 0.268 354 T C 1.523 176.279 174.700 0.093 0.000 1.044 354 T CA 1.205 63.266 62.100 -0.065 0.000 1.139 354 T CB 0.002 68.875 68.868 0.008 0.000 0.867 354 T HN 0.499 nan 8.240 nan 0.000 0.454 355 E N 1.038 121.300 120.200 0.103 0.000 2.038 355 E HA -0.123 4.225 4.350 -0.004 0.000 0.195 355 E C 2.229 178.898 176.600 0.114 0.000 1.000 355 E CA 1.276 57.759 56.400 0.138 0.000 0.803 355 E CB -0.277 29.473 29.700 0.083 0.000 0.750 355 E HN 0.552 nan 8.360 nan 0.000 0.448 356 L N -0.015 121.236 121.223 0.046 0.000 2.012 356 L HA -0.191 4.146 4.340 -0.004 0.000 0.210 356 L C 2.543 179.428 176.870 0.025 0.000 1.073 356 L CA 1.264 56.117 54.840 0.021 0.000 0.748 356 L CB -0.639 41.406 42.059 -0.024 0.000 0.891 356 L HN 0.216 nan 8.230 nan 0.000 0.431 357 F N 0.169 120.030 119.950 -0.149 0.000 2.065 357 F HA -0.336 4.189 4.527 -0.004 0.000 0.298 357 F C 2.423 178.102 175.800 -0.202 0.000 1.112 357 F CA 1.828 59.686 58.000 -0.237 0.000 1.212 357 F CB -0.419 38.335 39.000 -0.409 0.000 0.975 357 F HN -0.077 nan 8.300 nan 0.000 0.476 358 Y N -0.085 120.363 120.300 0.248 0.000 2.314 358 Y HA -0.127 4.420 4.550 -0.004 0.000 0.293 358 Y C 2.228 178.144 175.900 0.027 0.000 1.129 358 Y CA 1.040 59.226 58.100 0.144 0.000 1.201 358 Y CB -0.327 38.226 38.460 0.156 0.000 0.999 358 Y HN -0.048 nan 8.280 nan 0.000 0.541 359 K N -0.344 120.148 120.400 0.152 0.000 2.515 359 K HA -0.038 4.280 4.320 -0.004 0.000 0.196 359 K C 1.463 178.067 176.600 0.008 0.000 1.038 359 K CA 0.802 57.131 56.287 0.071 0.000 0.967 359 K CB -0.238 32.295 32.500 0.056 0.000 0.780 359 K HN 0.511 nan 8.250 nan 0.000 0.483 360 G N 0.918 109.684 108.800 -0.058 0.000 2.175 360 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.244 360 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.244 360 G C 0.072 174.894 174.900 -0.129 0.000 0.982 360 G CA -0.322 44.706 45.100 -0.119 0.000 0.641 360 G HN 0.126 nan 8.290 nan 0.000 0.527 361 I N 2.148 122.661 120.570 -0.095 0.000 2.573 361 I HA 0.266 4.434 4.170 -0.004 0.000 0.295 361 I C 0.865 176.897 176.117 -0.141 0.000 1.141 361 I CA 0.559 61.810 61.300 -0.081 0.000 1.364 361 I CB -0.719 37.259 38.000 -0.037 0.000 1.447 361 I HN 0.186 nan 8.210 nan 0.000 0.571 362 R N 7.641 128.044 120.500 -0.161 0.000 2.514 362 R HA 0.402 4.740 4.340 -0.004 0.000 0.296 362 R C -2.560 173.674 176.300 -0.109 0.000 1.012 362 R CA -1.684 54.303 56.100 -0.188 0.000 0.897 362 R CB 2.475 32.566 30.300 -0.348 0.000 1.184 362 R HN 0.254 nan 8.270 nan 0.000 0.440 363 P HA -0.017 nan 4.420 nan 0.000 0.268 363 P C -0.169 177.108 177.300 -0.037 0.000 1.205 363 P CA -0.039 63.034 63.100 -0.045 0.000 0.771 363 P CB 0.836 32.519 31.700 -0.028 0.000 0.858 364 A N 4.348 127.167 122.820 -0.003 0.000 2.604 364 A HA 0.140 4.457 4.320 -0.004 0.000 0.248 364 A C 0.842 178.387 177.584 -0.065 0.000 1.466 364 A CA -0.309 51.720 52.037 -0.014 0.000 1.222 364 A CB -1.477 17.569 19.000 0.076 0.000 0.945 364 A HN 0.492 nan 8.150 nan 0.000 0.600 365 I N 1.282 121.825 120.570 -0.046 0.000 2.533 365 I HA -0.016 4.151 4.170 -0.004 0.000 0.284 365 I C 0.593 176.688 176.117 -0.036 0.000 1.109 365 I CA -0.221 61.054 61.300 -0.041 0.000 1.412 365 I CB 0.426 38.424 38.000 -0.004 0.000 1.396 365 I HN 0.346 nan 8.210 nan 0.000 0.543 366 N N 6.464 125.134 118.700 -0.049 0.000 2.401 366 N HA 0.072 4.810 4.740 -0.004 0.000 0.255 366 N C 0.690 176.246 175.510 0.077 0.000 1.110 366 N CA -0.024 53.037 53.050 0.019 0.000 0.949 366 N CB 1.514 40.036 38.487 0.059 0.000 1.110 366 N HN 0.402 nan 8.380 nan 0.000 0.490 367 V N 4.076 124.027 119.914 0.062 0.000 2.270 367 V HA -0.124 3.994 4.120 -0.004 0.000 0.245 367 V C 2.339 178.474 176.094 0.069 0.000 1.043 367 V CA 2.236 64.573 62.300 0.062 0.000 1.014 367 V CB -0.913 30.945 31.823 0.059 0.000 0.645 367 V HN 0.788 nan 8.190 nan 0.000 0.447 368 G N -0.675 108.166 108.800 0.069 0.000 2.448 368 G HA2 -0.158 3.799 3.960 -0.004 0.000 0.219 368 G HA3 -0.158 3.799 3.960 -0.004 0.000 0.219 368 G C 1.493 176.435 174.900 0.069 0.000 1.127 368 G CA 0.642 45.778 45.100 0.059 0.000 0.766 368 G HN 0.479 nan 8.290 nan 0.000 0.552 369 L N 0.590 121.880 121.223 0.112 0.000 2.477 369 L HA 0.186 4.524 4.340 -0.004 0.000 0.220 369 L C 0.822 177.761 176.870 0.115 0.000 1.106 369 L CA -0.141 54.771 54.840 0.120 0.000 0.851 369 L CB 0.140 42.331 42.059 0.220 0.000 0.994 369 L HN 0.038 nan 8.230 nan 0.000 0.462 370 S N 0.297 116.071 115.700 0.123 0.000 2.610 370 S HA 0.533 5.000 4.470 -0.004 0.000 0.273 370 S C -0.205 174.431 174.600 0.059 0.000 1.274 370 S CA -0.565 57.694 58.200 0.100 0.000 1.023 370 S CB 1.999 65.257 63.200 0.096 0.000 0.962 370 S HN 0.085 nan 8.310 nan 0.000 0.523 371 V N -0.905 119.036 119.914 0.045 0.000 3.120 371 V HA 0.846 4.964 4.120 -0.004 0.000 0.303 371 V C -0.571 175.537 176.094 0.024 0.000 1.238 371 V CA -0.846 61.471 62.300 0.029 0.000 1.008 371 V CB 1.716 33.552 31.823 0.021 0.000 1.064 371 V HN 0.730 nan 8.190 nan 0.000 0.434 372 S N 1.706 117.416 115.700 0.018 0.000 2.449 372 S HA 0.563 5.031 4.470 -0.004 0.000 0.310 372 S C 0.534 175.140 174.600 0.009 0.000 1.096 372 S CA -0.779 57.428 58.200 0.012 0.000 1.095 372 S CB 1.596 64.801 63.200 0.009 0.000 1.007 372 S HN 0.839 nan 8.310 nan 0.000 0.474 373 R N 3.149 123.654 120.500 0.008 0.000 2.310 373 R HA 0.149 4.486 4.340 -0.004 0.000 0.202 373 R C 0.926 177.228 176.300 0.003 0.000 0.933 373 R CA 0.327 56.431 56.100 0.007 0.000 1.054 373 R CB 0.027 30.332 30.300 0.008 0.000 0.985 373 R HN 0.510 nan 8.270 nan 0.000 0.489 374 V N -0.352 119.562 119.914 0.001 0.000 3.085 374 V HA 0.169 4.286 4.120 -0.004 0.000 0.245 374 V C 1.399 177.491 176.094 -0.004 0.000 1.114 374 V CA 0.978 63.276 62.300 -0.003 0.000 1.108 374 V CB 0.013 31.832 31.823 -0.008 0.000 0.798 374 V HN 0.596 nan 8.190 nan 0.000 0.471 375 G N 1.430 110.229 108.800 -0.002 0.000 2.564 375 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.273 375 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.273 375 G C 1.083 175.980 174.900 -0.005 0.000 1.242 375 G CA 0.926 46.026 45.100 -0.001 0.000 0.951 375 G HN 0.897 nan 8.290 nan 0.000 0.564 376 S N -0.014 115.683 115.700 -0.004 0.000 2.440 376 S HA 0.137 4.605 4.470 -0.004 0.000 0.238 376 S C 2.593 177.187 174.600 -0.009 0.000 1.010 376 S CA 1.901 60.097 58.200 -0.005 0.000 0.972 376 S CB -0.520 62.678 63.200 -0.003 0.000 0.774 376 S HN 2.140 nan 8.310 nan 0.000 0.501 377 A N 1.332 124.146 122.820 -0.010 0.000 2.131 377 A HA 0.288 4.606 4.320 -0.004 0.000 0.220 377 A C 2.197 179.768 177.584 -0.023 0.000 1.158 377 A CA 1.469 53.497 52.037 -0.014 0.000 0.665 377 A CB -0.907 18.086 19.000 -0.012 0.000 0.795 377 A HN 0.912 nan 8.150 nan 0.000 0.460 378 A N -1.566 121.240 122.820 -0.023 0.000 2.348 378 A HA 0.330 4.647 4.320 -0.004 0.000 0.224 378 A C 0.818 178.381 177.584 -0.035 0.000 1.227 378 A CA -0.201 51.816 52.037 -0.034 0.000 0.885 378 A CB 0.100 19.082 19.000 -0.030 0.000 0.933 378 A HN 0.601 nan 8.150 nan 0.000 0.506 379 Q N 0.546 120.331 119.800 -0.024 0.000 2.226 379 Q HA 0.435 4.773 4.340 -0.004 0.000 0.256 379 Q C -0.005 175.983 176.000 -0.020 0.000 0.962 379 Q CA -0.452 55.340 55.803 -0.019 0.000 0.887 379 Q CB 1.343 30.076 28.738 -0.008 0.000 1.282 379 Q HN 0.442 nan 8.270 nan 0.000 0.449 380 T N -1.601 112.943 114.554 -0.017 0.000 2.856 380 T HA 0.068 4.415 4.350 -0.004 0.000 0.306 380 T C 0.945 175.643 174.700 -0.004 0.000 1.062 380 T CA -0.470 61.623 62.100 -0.013 0.000 1.083 380 T CB 0.934 69.798 68.868 -0.007 0.000 0.984 380 T HN 0.699 nan 8.240 nan 0.000 0.542 381 R N 1.752 122.250 120.500 -0.003 0.000 2.103 381 R HA -0.083 4.254 4.340 -0.004 0.000 0.242 381 R C 2.546 178.853 176.300 0.011 0.000 1.142 381 R CA 2.127 58.228 56.100 0.003 0.000 0.960 381 R CB -1.308 28.993 30.300 0.001 0.000 0.858 381 R HN 0.862 nan 8.270 nan 0.000 0.439 382 A N 0.181 123.008 122.820 0.012 0.000 1.908 382 A HA -0.201 4.116 4.320 -0.004 0.000 0.218 382 A C 2.160 179.763 177.584 0.032 0.000 1.181 382 A CA 1.920 53.969 52.037 0.021 0.000 0.627 382 A CB -0.606 18.402 19.000 0.013 0.000 0.818 382 A HN 0.510 nan 8.150 nan 0.000 0.445 383 M N -0.107 119.507 119.600 0.023 0.000 2.200 383 M HA -0.021 4.457 4.480 -0.004 0.000 0.265 383 M C 1.896 178.209 176.300 0.022 0.000 1.066 383 M CA 2.109 57.425 55.300 0.026 0.000 1.127 383 M CB -0.403 32.208 32.600 0.018 0.000 1.379 383 M HN 0.419 nan 8.290 nan 0.000 0.420 384 K N -0.382 120.027 120.400 0.015 0.000 2.026 384 K HA -0.205 4.112 4.320 -0.004 0.000 0.208 384 K C 1.958 178.567 176.600 0.016 0.000 1.048 384 K CA 1.825 58.119 56.287 0.011 0.000 0.929 384 K CB -0.265 32.239 32.500 0.006 0.000 0.713 384 K HN 0.532 nan 8.250 nan 0.000 0.439 385 Q N 0.181 119.996 119.800 0.025 0.000 2.133 385 Q HA -0.193 4.144 4.340 -0.004 0.000 0.208 385 Q C 2.125 178.147 176.000 0.037 0.000 0.991 385 Q CA 2.326 58.150 55.803 0.034 0.000 0.867 385 Q CB -0.177 28.592 28.738 0.051 0.000 0.911 385 Q HN 0.440 nan 8.270 nan 0.000 0.417 386 V N -4.381 115.562 119.914 0.047 0.000 2.825 386 V HA 0.259 4.376 4.120 -0.004 0.000 0.246 386 V C 1.613 177.710 176.094 0.006 0.000 1.068 386 V CA 1.105 63.428 62.300 0.039 0.000 1.088 386 V CB -0.009 31.867 31.823 0.089 0.000 0.733 386 V HN 0.198 nan 8.190 nan 0.000 0.468 387 A N 0.667 123.493 122.820 0.010 0.000 2.390 387 A HA 0.512 4.829 4.320 -0.004 0.000 0.232 387 A C 2.050 179.633 177.584 -0.002 0.000 1.233 387 A CA 0.671 52.709 52.037 0.001 0.000 0.907 387 A CB -0.530 18.475 19.000 0.009 0.000 0.967 387 A HN 0.601 nan 8.150 nan 0.000 0.512 388 G N 0.562 109.361 108.800 -0.002 0.000 2.475 388 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.220 388 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.220 388 G C 1.464 176.360 174.900 -0.006 0.000 1.125 388 G CA 2.004 47.103 45.100 -0.003 0.000 0.755 388 G HN 0.763 nan 8.290 nan 0.000 0.565 389 T N -3.260 111.287 114.554 -0.012 0.000 3.044 389 T HA 0.291 4.639 4.350 -0.004 0.000 0.260 389 T C 2.041 176.734 174.700 -0.011 0.000 1.019 389 T CA 0.526 62.618 62.100 -0.012 0.000 0.921 389 T CB 0.112 68.969 68.868 -0.019 0.000 1.053 389 T HN 0.163 nan 8.240 nan 0.000 0.533 390 M N 0.919 120.512 119.600 -0.012 0.000 2.175 390 M HA 0.067 4.544 4.480 -0.004 0.000 0.264 390 M C 2.331 178.634 176.300 0.004 0.000 1.063 390 M CA 1.412 56.704 55.300 -0.013 0.000 1.119 390 M CB -0.159 32.430 32.600 -0.018 0.000 1.377 390 M HN 0.135 nan 8.290 nan 0.000 0.415 391 K N 0.389 120.794 120.400 0.009 0.000 2.002 391 K HA -0.145 4.173 4.320 -0.004 0.000 0.209 391 K C 1.838 178.453 176.600 0.025 0.000 1.048 391 K CA 1.542 57.841 56.287 0.020 0.000 0.930 391 K CB -0.266 32.245 32.500 0.018 0.000 0.714 391 K HN 0.400 nan 8.250 nan 0.000 0.438 392 L N 0.683 121.916 121.223 0.017 0.000 2.083 392 L HA -0.190 4.148 4.340 -0.004 0.000 0.209 392 L C 2.604 179.489 176.870 0.025 0.000 1.083 392 L CA 1.362 56.212 54.840 0.017 0.000 0.752 392 L CB -0.465 41.599 42.059 0.008 0.000 0.899 392 L HN 0.381 nan 8.230 nan 0.000 0.433 393 E N 0.888 121.101 120.200 0.021 0.000 2.058 393 E HA -0.242 4.106 4.350 -0.004 0.000 0.194 393 E C 2.328 178.973 176.600 0.076 0.000 0.997 393 E CA 1.252 57.670 56.400 0.029 0.000 0.801 393 E CB -0.102 29.598 29.700 -0.000 0.000 0.746 393 E HN 0.457 nan 8.360 nan 0.000 0.450 394 L N 0.343 121.614 121.223 0.080 0.000 2.141 394 L HA -0.104 4.234 4.340 -0.004 0.000 0.209 394 L C 2.606 179.571 176.870 0.159 0.000 1.094 394 L CA 0.854 55.790 54.840 0.160 0.000 0.763 394 L CB -0.326 41.800 42.059 0.112 0.000 0.908 394 L HN 0.263 nan 8.230 nan 0.000 0.437 395 A N -0.955 121.915 122.820 0.083 0.000 1.930 395 A HA -0.177 4.141 4.320 -0.004 0.000 0.217 395 A C 2.239 179.841 177.584 0.029 0.000 1.175 395 A CA 1.060 53.125 52.037 0.045 0.000 0.627 395 A CB -0.237 18.781 19.000 0.030 0.000 0.815 395 A HN 0.342 nan 8.150 nan 0.000 0.443 396 Q N -1.613 118.215 119.800 0.046 0.000 2.172 396 Q HA -0.139 4.198 4.340 -0.004 0.000 0.200 396 Q C 1.914 177.947 176.000 0.055 0.000 0.964 396 Q CA 1.595 57.418 55.803 0.034 0.000 0.855 396 Q CB -0.466 28.291 28.738 0.033 0.000 0.918 396 Q HN 0.902 nan 8.270 nan 0.000 0.444 397 Y N 1.373 121.667 120.300 -0.009 0.000 2.181 397 Y HA -0.155 4.393 4.550 -0.004 0.000 0.288 397 Y C 2.128 178.026 175.900 -0.003 0.000 1.146 397 Y CA 1.546 59.640 58.100 -0.009 0.000 1.164 397 Y CB -0.168 38.283 38.460 -0.015 0.000 0.982 397 Y HN -0.083 nan 8.280 nan 0.000 0.515 398 R N 0.252 120.488 120.500 -0.441 0.000 2.092 398 R HA -0.142 4.195 4.340 -0.004 0.000 0.231 398 R C 2.408 178.540 176.300 -0.279 0.000 1.119 398 R CA 1.294 57.091 56.100 -0.506 0.000 0.970 398 R CB -0.337 29.826 30.300 -0.228 0.000 0.864 398 R HN 0.383 nan 8.270 nan 0.000 0.440 399 E N 0.733 120.845 120.200 -0.147 0.000 2.051 399 E HA -0.151 4.197 4.350 -0.004 0.000 0.192 399 E C 1.870 178.437 176.600 -0.056 0.000 0.991 399 E CA 1.486 57.839 56.400 -0.079 0.000 0.799 399 E CB 0.077 29.747 29.700 -0.050 0.000 0.748 399 E HN 0.116 nan 8.360 nan 0.000 0.449 400 V N 1.477 121.358 119.914 -0.054 0.000 2.515 400 V HA -0.192 3.926 4.120 -0.004 0.000 0.250 400 V C 2.629 178.706 176.094 -0.029 0.000 1.058 400 V CA 1.537 63.849 62.300 0.021 0.000 1.064 400 V CB -0.919 30.933 31.823 0.048 0.000 0.675 400 V HN 0.333 nan 8.190 nan 0.000 0.461 401 A N 0.209 122.924 122.820 -0.175 0.000 1.940 401 A HA -0.118 4.199 4.320 -0.004 0.000 0.219 401 A C 2.410 179.887 177.584 -0.179 0.000 1.176 401 A CA 2.115 54.026 52.037 -0.209 0.000 0.631 401 A CB -0.624 18.118 19.000 -0.431 0.000 0.814 401 A HN 0.560 nan 8.150 nan 0.000 0.446 402 A N -1.299 121.429 122.820 -0.153 0.000 1.872 402 A HA 0.043 4.361 4.320 -0.004 0.000 0.214 402 A C 2.028 179.511 177.584 -0.168 0.000 1.187 402 A CA 1.452 53.411 52.037 -0.129 0.000 0.614 402 A CB -0.689 18.270 19.000 -0.068 0.000 0.826 402 A HN 0.699 nan 8.150 nan 0.000 0.442 403 F N 0.998 120.808 119.950 -0.233 0.000 2.293 403 F HA 0.071 4.596 4.527 -0.004 0.000 0.300 403 F C 2.119 177.621 175.800 -0.497 0.000 1.086 403 F CA 1.065 58.907 58.000 -0.262 0.000 1.375 403 F CB -0.100 38.834 39.000 -0.109 0.000 1.045 403 F HN 0.199 nan 8.300 nan 0.000 0.516 404 A N -0.396 122.147 122.820 -0.462 0.000 2.251 404 A HA -0.006 4.312 4.320 -0.004 0.000 0.209 404 A C 2.010 179.234 177.584 -0.602 0.000 1.187 404 A CA 0.412 52.138 52.037 -0.518 0.000 0.823 404 A CB -0.802 18.093 19.000 -0.175 0.000 0.846 404 A HN 0.549 nan 8.150 nan 0.000 0.486 405 Q N -0.293 119.094 119.800 -0.688 0.000 2.268 405 Q HA -0.194 4.144 4.340 -0.004 0.000 0.210 405 Q C -0.431 175.360 176.000 -0.349 0.000 0.988 405 Q CA 1.185 56.715 55.803 -0.454 0.000 0.883 405 Q CB -0.311 28.205 28.738 -0.369 0.000 0.911 405 Q HN 0.773 nan 8.270 nan 0.000 0.430 406 F N -0.694 119.183 119.950 -0.121 0.000 2.350 406 F HA 0.476 5.000 4.527 -0.004 0.000 0.365 406 F C 0.720 176.459 175.800 -0.102 0.000 1.122 406 F CA -1.165 56.773 58.000 -0.104 0.000 1.139 406 F CB 0.213 39.143 39.000 -0.116 0.000 1.220 406 F HN -0.181 nan 8.300 nan 0.000 0.499 407 G N 2.746 111.586 108.800 0.066 0.000 2.635 407 G HA2 0.286 4.243 3.960 -0.004 0.000 0.289 407 G HA3 0.286 4.243 3.960 -0.004 0.000 0.289 407 G C -0.113 174.817 174.900 0.050 0.000 0.705 407 G CA -0.106 45.011 45.100 0.027 0.000 2.034 407 G HN 0.869 nan 8.290 nan 0.000 0.519 408 S N 1.426 117.160 115.700 0.058 0.000 2.519 408 S HA 0.416 4.883 4.470 -0.004 0.000 0.309 408 S C -0.299 174.324 174.600 0.037 0.000 1.100 408 S CA -0.993 57.241 58.200 0.057 0.000 1.059 408 S CB 1.567 64.821 63.200 0.090 0.000 1.008 408 S HN 0.555 nan 8.310 nan 0.000 0.478 409 D N 2.466 122.884 120.400 0.030 0.000 4.723 409 D HA -0.086 4.551 4.640 -0.004 0.000 0.184 409 D C -0.475 175.847 176.300 0.037 0.000 1.137 409 D CA 0.706 54.723 54.000 0.028 0.000 0.724 409 D CB -0.592 40.223 40.800 0.025 0.000 1.242 409 D HN 0.546 nan 8.370 nan 0.000 0.678 410 L N 1.713 122.957 121.223 0.034 0.000 2.331 410 L HA 0.365 4.703 4.340 -0.004 0.000 0.275 410 L C 0.609 177.502 176.870 0.038 0.000 1.022 410 L CA -1.459 53.407 54.840 0.044 0.000 0.812 410 L CB 1.205 43.287 42.059 0.039 0.000 1.257 410 L HN 0.408 nan 8.230 nan 0.000 0.435 411 D N 1.481 121.907 120.400 0.044 0.000 2.363 411 D HA 0.088 4.726 4.640 -0.004 0.000 0.240 411 D C 0.946 177.260 176.300 0.024 0.000 1.236 411 D CA -0.150 53.869 54.000 0.032 0.000 0.927 411 D CB 0.966 41.786 40.800 0.034 0.000 1.150 411 D HN 0.559 nan 8.370 nan 0.000 0.458 412 A N 0.609 123.438 122.820 0.016 0.000 2.019 412 A HA 0.027 4.344 4.320 -0.004 0.000 0.219 412 A C 2.134 179.721 177.584 0.006 0.000 1.164 412 A CA 2.193 54.235 52.037 0.008 0.000 0.644 412 A CB -1.036 17.966 19.000 0.003 0.000 0.805 412 A HN 0.700 nan 8.150 nan 0.000 0.449 413 A N -0.220 122.607 122.820 0.011 0.000 1.855 413 A HA -0.078 4.239 4.320 -0.004 0.000 0.215 413 A C 2.461 180.055 177.584 0.017 0.000 1.191 413 A CA 2.429 54.471 52.037 0.009 0.000 0.613 413 A CB -1.308 17.697 19.000 0.009 0.000 0.829 413 A HN 0.753 nan 8.150 nan 0.000 0.442 414 T N -2.854 111.719 114.554 0.032 0.000 2.985 414 T HA -0.101 4.247 4.350 -0.004 0.000 0.266 414 T C 1.905 176.633 174.700 0.048 0.000 1.076 414 T CA 1.389 63.518 62.100 0.049 0.000 1.135 414 T CB -0.246 68.664 68.868 0.071 0.000 0.890 414 T HN 0.509 nan 8.240 nan 0.000 0.480 415 Q N 0.126 119.945 119.800 0.032 0.000 2.172 415 Q HA -0.120 4.218 4.340 -0.004 0.000 0.200 415 Q C 2.492 178.498 176.000 0.009 0.000 0.964 415 Q CA 1.178 56.995 55.803 0.023 0.000 0.855 415 Q CB -0.090 28.657 28.738 0.015 0.000 0.918 415 Q HN 0.512 nan 8.270 nan 0.000 0.444 416 Q N 0.336 120.136 119.800 -0.001 0.000 2.083 416 Q HA -0.147 4.190 4.340 -0.004 0.000 0.198 416 Q C 1.814 177.796 176.000 -0.031 0.000 0.969 416 Q CA 1.115 56.904 55.803 -0.024 0.000 0.838 416 Q CB -0.408 28.312 28.738 -0.029 0.000 0.900 416 Q HN 0.394 nan 8.270 nan 0.000 0.436 417 L N -0.257 120.965 121.223 -0.001 0.000 2.046 417 L HA -0.082 4.255 4.340 -0.004 0.000 0.208 417 L C 1.994 178.886 176.870 0.037 0.000 1.077 417 L CA 1.638 56.487 54.840 0.016 0.000 0.747 417 L CB -0.644 41.453 42.059 0.063 0.000 0.896 417 L HN 0.364 nan 8.230 nan 0.000 0.432 418 L N -1.408 119.871 121.223 0.094 0.000 2.017 418 L HA -0.201 4.136 4.340 -0.004 0.000 0.208 418 L C 2.510 179.372 176.870 -0.012 0.000 1.073 418 L CA 1.469 56.403 54.840 0.156 0.000 0.745 418 L CB -0.682 41.458 42.059 0.134 0.000 0.894 418 L HN 0.208 nan 8.230 nan 0.000 0.432 419 S N -0.588 115.088 115.700 -0.039 0.000 2.359 419 S HA -0.239 4.229 4.470 -0.004 0.000 0.224 419 S C 2.034 176.542 174.600 -0.153 0.000 1.035 419 S CA 1.490 59.643 58.200 -0.079 0.000 1.018 419 S CB -0.251 62.913 63.200 -0.060 0.000 0.876 419 S HN 0.256 nan 8.310 nan 0.000 0.448 420 R N 1.402 121.798 120.500 -0.175 0.000 2.070 420 R HA -0.013 4.324 4.340 -0.004 0.000 0.233 420 R C 2.345 178.430 176.300 -0.358 0.000 1.137 420 R CA 1.917 57.884 56.100 -0.221 0.000 0.945 420 R CB -1.333 28.857 30.300 -0.182 0.000 0.845 420 R HN 0.361 nan 8.270 nan 0.000 0.430 421 G N -0.314 108.129 108.800 -0.595 0.000 2.491 421 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.218 421 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.218 421 G C 1.417 175.649 174.900 -1.113 0.000 1.180 421 G CA 1.330 45.623 45.100 -1.345 0.000 0.774 421 G HN 0.265 nan 8.290 nan 0.000 0.562 422 V N 0.327 119.822 119.914 -0.698 0.000 2.594 422 V HA -0.141 3.977 4.120 -0.004 0.000 0.253 422 V C 2.814 178.809 176.094 -0.165 0.000 1.069 422 V CA 2.059 64.228 62.300 -0.219 0.000 1.082 422 V CB -0.527 31.272 31.823 -0.039 0.000 0.680 422 V HN 0.268 nan 8.190 nan 0.000 0.469 423 R N -0.369 120.009 120.500 -0.202 0.000 2.075 423 R HA 0.101 4.438 4.340 -0.004 0.000 0.226 423 R C 2.282 178.502 176.300 -0.133 0.000 1.114 423 R CA 0.986 56.999 56.100 -0.146 0.000 0.972 423 R CB -0.297 29.910 30.300 -0.155 0.000 0.869 423 R HN 0.407 nan 8.270 nan 0.000 0.437 424 L N -0.227 120.893 121.223 -0.170 0.000 2.046 424 L HA -0.166 4.171 4.340 -0.004 0.000 0.208 424 L C 2.221 179.043 176.870 -0.080 0.000 1.077 424 L CA 1.364 56.130 54.840 -0.123 0.000 0.747 424 L CB -0.779 41.196 42.059 -0.140 0.000 0.896 424 L HN 0.217 nan 8.230 nan 0.000 0.432 425 T N -0.605 113.896 114.554 -0.088 0.000 2.685 425 T HA -0.217 4.131 4.350 -0.004 0.000 0.268 425 T C 1.791 176.482 174.700 -0.015 0.000 1.034 425 T CA 1.553 63.641 62.100 -0.021 0.000 1.149 425 T CB -0.191 68.692 68.868 0.025 0.000 0.860 425 T HN 0.321 nan 8.240 nan 0.000 0.449 426 E N 0.787 120.972 120.200 -0.026 0.000 2.106 426 E HA 0.033 4.381 4.350 -0.004 0.000 0.192 426 E C 2.299 178.899 176.600 -0.000 0.000 0.984 426 E CA 0.610 57.004 56.400 -0.010 0.000 0.806 426 E CB -0.373 29.321 29.700 -0.009 0.000 0.750 426 E HN 0.485 nan 8.360 nan 0.000 0.458 427 L N 0.290 121.508 121.223 -0.008 0.000 2.201 427 L HA -0.083 4.255 4.340 -0.004 0.000 0.212 427 L C 2.285 179.161 176.870 0.010 0.000 1.105 427 L CA 0.543 55.389 54.840 0.010 0.000 0.775 427 L CB -0.220 41.839 42.059 0.001 0.000 0.913 427 L HN 0.076 nan 8.230 nan 0.000 0.440 428 L N -0.693 120.529 121.223 -0.002 0.000 2.492 428 L HA -0.022 4.316 4.340 -0.004 0.000 0.223 428 L C 0.867 177.732 176.870 -0.009 0.000 1.132 428 L CA 0.218 55.057 54.840 -0.002 0.000 0.850 428 L CB -0.288 41.770 42.059 -0.002 0.000 0.966 428 L HN 0.120 nan 8.230 nan 0.000 0.454 429 K N 1.054 121.447 120.400 -0.012 0.000 2.355 429 K HA 0.215 4.532 4.320 -0.004 0.000 0.270 429 K C -0.124 176.463 176.600 -0.022 0.000 1.003 429 K CA 0.328 56.600 56.287 -0.026 0.000 0.957 429 K CB 0.642 33.127 32.500 -0.026 0.000 0.939 429 K HN -0.023 nan 8.250 nan 0.000 0.482 430 Q N 0.300 120.076 119.800 -0.040 0.000 2.403 430 Q HA 0.291 4.629 4.340 -0.004 0.000 0.267 430 Q C -0.780 175.184 176.000 -0.060 0.000 0.991 430 Q CA -0.586 55.195 55.803 -0.037 0.000 0.906 430 Q CB 1.724 30.443 28.738 -0.031 0.000 1.422 430 Q HN 0.803 nan 8.270 nan 0.000 0.400 431 G N 1.327 110.098 108.800 -0.050 0.000 2.611 431 G HA2 0.209 4.167 3.960 -0.004 0.000 0.273 431 G HA3 0.209 4.167 3.960 -0.004 0.000 0.273 431 G C -0.757 174.079 174.900 -0.106 0.000 1.305 431 G CA -0.114 44.947 45.100 -0.064 0.000 1.010 431 G HN 0.575 nan 8.290 nan 0.000 0.509 432 Q N -1.851 117.853 119.800 -0.161 0.000 2.226 432 Q HA 0.429 4.767 4.340 -0.004 0.000 0.256 432 Q C -0.588 175.249 176.000 -0.272 0.000 0.962 432 Q CA -0.759 54.807 55.803 -0.395 0.000 0.887 432 Q CB 0.929 29.241 28.738 -0.710 0.000 1.282 432 Q HN 0.647 nan 8.270 nan 0.000 0.449 433 Y N -0.713 119.586 120.300 -0.002 0.000 4.841 433 Y HA -0.261 4.287 4.550 -0.004 0.000 0.242 433 Y C -0.142 175.751 175.900 -0.011 0.000 1.002 433 Y CA 0.479 58.574 58.100 -0.008 0.000 2.011 433 Y CB -1.623 36.831 38.460 -0.010 0.000 1.554 433 Y HN 0.355 nan 8.280 nan 0.000 0.618 434 S N 0.795 116.537 115.700 0.070 0.000 2.128 434 S HA 0.253 4.721 4.470 -0.004 0.000 0.157 434 S C -2.315 172.290 174.600 0.008 0.000 1.650 434 S CA -0.896 57.327 58.200 0.038 0.000 1.269 434 S CB 0.970 64.188 63.200 0.029 0.000 1.227 434 S HN 0.061 nan 8.310 nan 0.000 0.405 435 P HA 0.179 nan 4.420 nan 0.000 0.268 435 P C -0.573 176.720 177.300 -0.011 0.000 1.205 435 P CA -0.111 62.989 63.100 0.000 0.000 0.771 435 P CB 0.491 32.198 31.700 0.012 0.000 0.858 436 M N 1.790 121.386 119.600 -0.007 0.000 2.264 436 M HA 0.444 4.922 4.480 -0.004 0.000 0.352 436 M C 0.683 176.975 176.300 -0.013 0.000 1.173 436 M CA -0.778 54.513 55.300 -0.014 0.000 1.075 436 M CB 1.586 34.183 32.600 -0.004 0.000 1.621 436 M HN 0.353 nan 8.290 nan 0.000 0.457 437 A N 1.999 124.799 122.820 -0.033 0.000 2.520 437 A HA 0.066 4.383 4.320 -0.004 0.000 0.235 437 A C 1.066 178.653 177.584 0.005 0.000 1.065 437 A CA -0.324 51.697 52.037 -0.027 0.000 0.764 437 A CB 0.018 18.985 19.000 -0.055 0.000 1.002 437 A HN 0.949 nan 8.150 nan 0.000 0.502 438 I N 1.110 121.699 120.570 0.033 0.000 2.151 438 I HA -0.259 3.908 4.170 -0.004 0.000 0.243 438 I C 2.512 178.639 176.117 0.018 0.000 1.080 438 I CA 2.557 63.877 61.300 0.034 0.000 1.339 438 I CB -0.389 37.638 38.000 0.045 0.000 1.039 438 I HN 0.862 nan 8.210 nan 0.000 0.409 439 E N 0.457 120.659 120.200 0.003 0.000 2.204 439 E HA -0.262 4.086 4.350 -0.004 0.000 0.195 439 E C 1.729 178.320 176.600 -0.014 0.000 0.990 439 E CA 1.698 58.091 56.400 -0.011 0.000 0.821 439 E CB -0.691 28.992 29.700 -0.028 0.000 0.750 439 E HN 0.693 nan 8.360 nan 0.000 0.477 440 E N 0.728 120.917 120.200 -0.018 0.000 2.158 440 E HA -0.088 4.260 4.350 -0.004 0.000 0.191 440 E C 2.294 178.912 176.600 0.030 0.000 0.982 440 E CA 0.628 57.017 56.400 -0.018 0.000 0.823 440 E CB -0.030 29.643 29.700 -0.044 0.000 0.766 440 E HN 0.384 nan 8.360 nan 0.000 0.468 441 Q N 0.531 120.350 119.800 0.030 0.000 2.050 441 Q HA -0.138 4.199 4.340 -0.004 0.000 0.202 441 Q C 2.421 178.464 176.000 0.070 0.000 0.980 441 Q CA 1.340 57.172 55.803 0.047 0.000 0.840 441 Q CB -0.090 28.669 28.738 0.035 0.000 0.898 441 Q HN 0.140 nan 8.270 nan 0.000 0.424 442 V N 1.130 121.082 119.914 0.062 0.000 2.287 442 V HA -0.303 3.815 4.120 -0.004 0.000 0.248 442 V C 2.303 178.478 176.094 0.135 0.000 1.053 442 V CA 1.942 64.291 62.300 0.082 0.000 1.027 442 V CB -1.000 30.853 31.823 0.050 0.000 0.646 442 V HN 0.421 nan 8.190 nan 0.000 0.447 443 A N -0.544 122.349 122.820 0.121 0.000 1.933 443 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 443 A C 2.392 180.181 177.584 0.343 0.000 1.175 443 A CA 2.048 54.208 52.037 0.206 0.000 0.628 443 A CB -0.632 18.472 19.000 0.174 0.000 0.814 443 A HN 0.334 nan 8.150 nan 0.000 0.444 444 V N 0.040 120.127 119.914 0.288 0.000 2.307 444 V HA -0.252 3.866 4.120 -0.004 0.000 0.245 444 V C 2.428 178.607 176.094 0.141 0.000 1.045 444 V CA 2.079 64.520 62.300 0.235 0.000 1.024 444 V CB -0.615 31.318 31.823 0.183 0.000 0.651 444 V HN 0.577 nan 8.190 nan 0.000 0.449 445 I N -1.064 119.580 120.570 0.123 0.000 2.226 445 I HA -0.298 3.869 4.170 -0.004 0.000 0.245 445 I C 2.393 178.557 176.117 0.079 0.000 1.100 445 I CA 2.039 63.383 61.300 0.073 0.000 1.374 445 I CB -0.520 37.515 38.000 0.057 0.000 1.057 445 I HN 0.373 nan 8.210 nan 0.000 0.413 446 Y N 1.872 122.182 120.300 0.016 0.000 2.062 446 Y HA -0.437 4.111 4.550 -0.004 0.000 0.276 446 Y C 2.545 178.451 175.900 0.010 0.000 1.189 446 Y CA 1.909 60.021 58.100 0.020 0.000 1.130 446 Y CB -0.480 38.018 38.460 0.063 0.000 0.959 446 Y HN 0.166 nan 8.280 nan 0.000 0.499 447 A N 0.118 123.045 122.820 0.179 0.000 1.892 447 A HA -0.211 4.106 4.320 -0.004 0.000 0.218 447 A C 2.463 179.979 177.584 -0.114 0.000 1.188 447 A CA 2.198 54.266 52.037 0.052 0.000 0.631 447 A CB -1.789 17.162 19.000 -0.080 0.000 0.822 447 A HN 0.663 nan 8.150 nan 0.000 0.447 448 G N -0.506 108.220 108.800 -0.123 0.000 2.424 448 G HA2 -0.067 3.890 3.960 -0.004 0.000 0.214 448 G HA3 -0.067 3.890 3.960 -0.004 0.000 0.214 448 G C 1.597 176.363 174.900 -0.222 0.000 1.202 448 G CA 1.866 46.866 45.100 -0.166 0.000 0.793 448 G HN 1.050 nan 8.290 nan 0.000 0.534 449 V N -1.362 118.425 119.914 -0.211 0.000 2.720 449 V HA 0.065 4.183 4.120 -0.004 0.000 0.256 449 V C 2.272 178.165 176.094 -0.335 0.000 1.082 449 V CA 1.399 63.563 62.300 -0.227 0.000 1.101 449 V CB -0.465 31.262 31.823 -0.160 0.000 0.693 449 V HN 0.156 nan 8.190 nan 0.000 0.479 450 R N 0.943 121.132 120.500 -0.518 0.000 2.317 450 R HA 0.296 4.634 4.340 -0.004 0.000 0.208 450 R C 1.843 177.643 176.300 -0.833 0.000 0.914 450 R CA 0.743 56.397 56.100 -0.744 0.000 1.060 450 R CB 0.004 29.641 30.300 -1.104 0.000 1.015 450 R HN 0.833 nan 8.270 nan 0.000 0.498 451 G N 0.471 108.927 108.800 -0.573 0.000 2.176 451 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.253 451 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.253 451 G C 0.643 175.350 174.900 -0.321 0.000 0.979 451 G CA 0.171 45.029 45.100 -0.403 0.000 0.641 451 G HN 0.460 nan 8.290 nan 0.000 0.530 452 Y N 0.057 120.246 120.300 -0.186 0.000 2.574 452 Y HA 0.248 4.796 4.550 -0.004 0.000 0.294 452 Y C 2.425 178.200 175.900 -0.210 0.000 1.142 452 Y CA 0.934 58.934 58.100 -0.165 0.000 1.314 452 Y CB 0.088 38.462 38.460 -0.144 0.000 0.991 452 Y HN 0.364 nan 8.280 nan 0.000 0.555 453 L N -0.964 120.178 121.223 -0.135 0.000 2.808 453 L HA 0.120 4.457 4.340 -0.004 0.000 0.246 453 L C 0.648 177.420 176.870 -0.162 0.000 1.153 453 L CA -0.116 54.586 54.840 -0.229 0.000 0.956 453 L CB 0.083 41.935 42.059 -0.346 0.000 1.270 453 L HN -0.018 nan 8.230 nan 0.000 0.528 454 D N 1.271 121.594 120.400 -0.128 0.000 2.311 454 D HA -0.141 4.497 4.640 -0.004 0.000 0.212 454 D C 1.730 177.984 176.300 -0.077 0.000 0.972 454 D CA 1.290 55.225 54.000 -0.109 0.000 0.887 454 D CB 0.218 40.955 40.800 -0.105 0.000 0.915 454 D HN 0.274 nan 8.370 nan 0.000 0.497 455 K N -0.843 119.518 120.400 -0.066 0.000 2.412 455 K HA 0.140 4.457 4.320 -0.004 0.000 0.202 455 K C 0.100 176.679 176.600 -0.035 0.000 1.102 455 K CA -0.471 55.791 56.287 -0.040 0.000 1.027 455 K CB 0.911 33.398 32.500 -0.023 0.000 0.931 455 K HN -0.024 nan 8.250 nan 0.000 0.557 456 L N 2.726 123.913 121.223 -0.060 0.000 2.455 456 L HA 0.061 4.399 4.340 -0.004 0.000 0.272 456 L C 0.063 176.917 176.870 -0.027 0.000 1.174 456 L CA 0.300 55.115 54.840 -0.041 0.000 0.869 456 L CB 0.433 42.421 42.059 -0.118 0.000 1.130 456 L HN 0.064 nan 8.230 nan 0.000 0.474 457 E N 6.684 126.891 120.200 0.011 0.000 2.417 457 E HA -0.004 4.344 4.350 -0.004 0.000 0.261 457 E C -1.681 174.928 176.600 0.016 0.000 1.000 457 E CA -1.213 55.195 56.400 0.014 0.000 0.919 457 E CB 0.966 30.682 29.700 0.027 0.000 0.955 457 E HN 0.555 nan 8.360 nan 0.000 0.455 458 P HA -0.224 nan 4.420 nan 0.000 0.217 458 P C 1.179 178.492 177.300 0.023 0.000 1.151 458 P CA 1.553 64.651 63.100 -0.002 0.000 0.849 458 P CB 0.110 31.807 31.700 -0.006 0.000 0.787 459 S N -1.307 114.414 115.700 0.035 0.000 2.547 459 S HA -0.046 4.422 4.470 -0.004 0.000 0.235 459 S C 1.519 176.168 174.600 0.081 0.000 0.980 459 S CA 0.782 59.011 58.200 0.048 0.000 0.941 459 S CB -0.752 62.471 63.200 0.039 0.000 0.763 459 S HN 0.231 nan 8.310 nan 0.000 0.532 460 K N 0.351 120.816 120.400 0.108 0.000 2.361 460 K HA 0.315 4.632 4.320 -0.004 0.000 0.194 460 K C 1.353 178.092 176.600 0.233 0.000 1.032 460 K CA -0.068 56.339 56.287 0.201 0.000 1.048 460 K CB 0.004 32.661 32.500 0.262 0.000 0.842 460 K HN 0.304 nan 8.250 nan 0.000 0.526 461 I N 1.634 122.281 120.570 0.129 0.000 2.248 461 I HA -0.257 3.910 4.170 -0.004 0.000 0.248 461 I C 1.868 178.088 176.117 0.172 0.000 1.107 461 I CA 1.730 63.092 61.300 0.103 0.000 1.373 461 I CB -1.236 36.776 38.000 0.021 0.000 1.055 461 I HN 0.150 nan 8.210 nan 0.000 0.418 462 T N 0.534 115.171 114.554 0.138 0.000 2.737 462 T HA -0.168 4.180 4.350 -0.004 0.000 0.265 462 T C 2.010 176.802 174.700 0.153 0.000 1.038 462 T CA 1.108 63.281 62.100 0.123 0.000 1.144 462 T CB -0.117 68.800 68.868 0.081 0.000 0.866 462 T HN 0.273 nan 8.240 nan 0.000 0.434 463 K N 0.254 120.778 120.400 0.207 0.000 2.063 463 K HA -0.128 4.190 4.320 -0.004 0.000 0.208 463 K C 2.114 178.874 176.600 0.267 0.000 1.048 463 K CA 1.272 57.721 56.287 0.270 0.000 0.928 463 K CB -0.361 32.356 32.500 0.362 0.000 0.713 463 K HN 0.342 nan 8.250 nan 0.000 0.442 464 F N 2.242 122.201 119.950 0.015 0.000 2.065 464 F HA -0.263 4.262 4.527 -0.004 0.000 0.298 464 F C 2.397 178.121 175.800 -0.127 0.000 1.112 464 F CA 2.326 60.048 58.000 -0.463 0.000 1.212 464 F CB -0.430 38.244 39.000 -0.543 0.000 0.975 464 F HN 0.199 nan 8.300 nan 0.000 0.476 465 E N 0.126 120.362 120.200 0.061 0.000 2.058 465 E HA -0.279 4.068 4.350 -0.004 0.000 0.194 465 E C 1.876 178.450 176.600 -0.043 0.000 0.997 465 E CA 1.737 58.163 56.400 0.043 0.000 0.801 465 E CB -0.283 29.505 29.700 0.146 0.000 0.746 465 E HN 0.471 nan 8.360 nan 0.000 0.450 466 N N 0.677 119.369 118.700 -0.013 0.000 2.188 466 N HA -0.124 4.613 4.740 -0.004 0.000 0.184 466 N C 1.668 177.152 175.510 -0.043 0.000 1.018 466 N CA 1.324 54.365 53.050 -0.014 0.000 0.858 466 N CB -0.538 37.968 38.487 0.031 0.000 0.989 466 N HN 0.291 nan 8.380 nan 0.000 0.426 467 A N 1.024 123.830 122.820 -0.024 0.000 1.855 467 A HA -0.106 4.211 4.320 -0.004 0.000 0.215 467 A C 2.116 179.617 177.584 -0.138 0.000 1.191 467 A CA 0.984 53.066 52.037 0.075 0.000 0.613 467 A CB -1.063 18.115 19.000 0.297 0.000 0.829 467 A HN 0.250 nan 8.150 nan 0.000 0.442 468 F N 0.311 119.823 119.950 -0.730 0.000 2.065 468 F HA -0.209 4.316 4.527 -0.004 0.000 0.298 468 F C 1.864 177.305 175.800 -0.599 0.000 1.112 468 F CA 1.964 59.257 58.000 -1.179 0.000 1.212 468 F CB -0.562 37.614 39.000 -1.373 0.000 0.975 468 F HN 0.171 nan 8.300 nan 0.000 0.476 469 L N 0.706 121.605 121.223 -0.540 0.000 2.012 469 L HA -0.208 4.130 4.340 -0.004 0.000 0.210 469 L C 2.877 179.522 176.870 -0.374 0.000 1.073 469 L CA 2.293 56.848 54.840 -0.476 0.000 0.748 469 L CB -1.333 40.613 42.059 -0.187 0.000 0.891 469 L HN 0.456 nan 8.230 nan 0.000 0.431 470 S N -2.388 113.173 115.700 -0.231 0.000 2.423 470 S HA -0.256 4.212 4.470 -0.004 0.000 0.231 470 S C 2.067 176.592 174.600 -0.125 0.000 1.014 470 S CA 1.057 59.175 58.200 -0.136 0.000 0.965 470 S CB -0.795 62.376 63.200 -0.048 0.000 0.785 470 S HN 0.662 nan 8.310 nan 0.000 0.495 471 H N 2.504 121.399 119.070 -0.292 0.000 2.326 471 H HA 0.003 4.556 4.556 -0.004 0.000 0.301 471 H C 2.092 177.268 175.328 -0.254 0.000 1.081 471 H CA 2.221 58.123 56.048 -0.242 0.000 1.334 471 H CB -0.625 28.950 29.762 -0.311 0.000 1.385 471 H HN 0.332 nan 8.280 nan 0.000 0.504 472 V N -1.207 118.339 119.914 -0.614 0.000 2.809 472 V HA -0.060 4.058 4.120 -0.004 0.000 0.256 472 V C 2.403 178.304 176.094 -0.321 0.000 1.080 472 V CA 1.603 63.596 62.300 -0.511 0.000 1.102 472 V CB -0.765 30.663 31.823 -0.657 0.000 0.705 472 V HN 0.393 nan 8.190 nan 0.000 0.475 473 I N 2.072 122.469 120.570 -0.289 0.000 2.286 473 I HA -0.162 4.006 4.170 -0.004 0.000 0.245 473 I C 2.863 178.882 176.117 -0.163 0.000 1.104 473 I CA 1.863 63.047 61.300 -0.194 0.000 1.397 473 I CB -0.243 37.661 38.000 -0.160 0.000 1.072 473 I HN 0.562 nan 8.210 nan 0.000 0.417 474 S N -0.184 115.415 115.700 -0.167 0.000 2.356 474 S HA -0.172 4.295 4.470 -0.004 0.000 0.219 474 S C 1.984 176.470 174.600 -0.190 0.000 1.036 474 S CA 0.570 58.688 58.200 -0.137 0.000 0.965 474 S CB -0.383 62.766 63.200 -0.085 0.000 0.864 474 S HN 0.295 nan 8.310 nan 0.000 0.471 475 Q N 0.663 120.284 119.800 -0.297 0.000 2.187 475 Q HA 0.092 4.430 4.340 -0.004 0.000 0.199 475 Q C 0.335 175.950 176.000 -0.641 0.000 0.957 475 Q CA 1.283 56.799 55.803 -0.479 0.000 0.857 475 Q CB 0.007 28.347 28.738 -0.663 0.000 0.929 475 Q HN 0.856 nan 8.270 nan 0.000 0.453 476 H N -1.329 117.578 119.070 -0.271 0.000 2.587 476 H HA 0.178 4.731 4.556 -0.004 0.000 0.245 476 H C 0.322 175.542 175.328 -0.179 0.000 1.238 476 H CA -0.273 55.642 56.048 -0.223 0.000 0.963 476 H CB 0.688 30.285 29.762 -0.274 0.000 1.904 476 H HN 0.063 nan 8.280 nan 0.000 0.584 477 Q N 1.090 120.838 119.800 -0.086 0.000 2.297 477 Q HA -0.088 4.249 4.340 -0.004 0.000 0.208 477 Q C 2.065 178.034 176.000 -0.051 0.000 0.981 477 Q CA 1.459 57.216 55.803 -0.075 0.000 0.876 477 Q CB 0.009 28.699 28.738 -0.081 0.000 0.921 477 Q HN 0.652 nan 8.270 nan 0.000 0.446 478 A N -0.303 122.496 122.820 -0.035 0.000 1.897 478 A HA -0.093 4.224 4.320 -0.004 0.000 0.215 478 A C 1.986 179.557 177.584 -0.022 0.000 1.181 478 A CA 1.035 53.058 52.037 -0.023 0.000 0.620 478 A CB -0.568 18.425 19.000 -0.012 0.000 0.821 478 A HN 0.469 nan 8.150 nan 0.000 0.443 479 L N -0.451 120.763 121.223 -0.015 0.000 2.044 479 L HA -0.079 4.259 4.340 -0.004 0.000 0.205 479 L C 2.477 179.306 176.870 -0.068 0.000 1.075 479 L CA 1.266 56.075 54.840 -0.051 0.000 0.747 479 L CB -0.392 41.610 42.059 -0.095 0.000 0.903 479 L HN 0.411 nan 8.230 nan 0.000 0.435 480 L N -0.098 121.081 121.223 -0.073 0.000 2.042 480 L HA -0.227 4.110 4.340 -0.004 0.000 0.210 480 L C 3.055 179.893 176.870 -0.055 0.000 1.076 480 L CA 1.483 56.278 54.840 -0.075 0.000 0.749 480 L CB -1.071 40.935 42.059 -0.089 0.000 0.893 480 L HN 0.404 nan 8.230 nan 0.000 0.432 481 S N 0.373 116.044 115.700 -0.049 0.000 2.365 481 S HA -0.300 4.168 4.470 -0.004 0.000 0.225 481 S C 2.148 176.730 174.600 -0.031 0.000 1.039 481 S CA 2.262 60.439 58.200 -0.038 0.000 1.033 481 S CB -0.346 nan 63.200 nan 0.000 0.887 481 S HN 0.155 nan 8.310 nan 0.000 0.447 482 K N 0.656 121.036 120.400 -0.033 0.000 2.025 482 K HA 0.175 4.492 4.320 -0.004 0.000 0.207 482 K C 1.770 178.353 176.600 -0.028 0.000 1.049 482 K CA 0.978 57.248 56.287 -0.028 0.000 0.933 482 K CB -0.438 32.044 32.500 -0.030 0.000 0.714 482 K HN 0.550 nan 8.250 nan 0.000 0.438 483 I N 0.283 120.831 120.570 -0.037 0.000 2.163 483 I HA -0.318 3.849 4.170 -0.004 0.000 0.243 483 I C 2.571 178.676 176.117 -0.021 0.000 1.085 483 I CA 1.399 62.679 61.300 -0.033 0.000 1.347 483 I CB -0.253 37.719 38.000 -0.047 0.000 1.044 483 I HN 0.190 nan 8.210 nan 0.000 0.408 484 R N 0.477 120.965 120.500 -0.021 0.000 2.073 484 R HA -0.160 4.177 4.340 -0.004 0.000 0.234 484 R C 2.264 178.561 176.300 -0.005 0.000 1.134 484 R CA 2.220 58.314 56.100 -0.009 0.000 0.952 484 R CB -0.326 29.966 30.300 -0.012 0.000 0.850 484 R HN 0.263 nan 8.270 nan 0.000 0.433 485 T N 0.925 115.473 114.554 -0.010 0.000 2.737 485 T HA -0.082 4.266 4.350 -0.004 0.000 0.265 485 T C 1.102 175.797 174.700 -0.008 0.000 1.038 485 T CA 1.486 63.581 62.100 -0.008 0.000 1.144 485 T CB -0.270 68.591 68.868 -0.011 0.000 0.866 485 T HN 0.321 nan 8.240 nan 0.000 0.434 486 D N 0.539 120.932 120.400 -0.010 0.000 2.277 486 D HA 0.115 4.752 4.640 -0.004 0.000 0.208 486 D C 1.732 178.028 176.300 -0.008 0.000 0.962 486 D CA 0.919 54.914 54.000 -0.009 0.000 0.865 486 D CB -0.544 40.250 40.800 -0.010 0.000 0.939 486 D HN 0.514 nan 8.370 nan 0.000 0.510 487 G N 1.452 110.248 108.800 -0.008 0.000 2.179 487 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.257 487 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.257 487 G C 0.184 175.082 174.900 -0.004 0.000 1.010 487 G CA 1.083 46.179 45.100 -0.006 0.000 0.736 487 G HN 0.549 nan 8.290 nan 0.000 0.513 488 K N -1.505 118.893 120.400 -0.004 0.000 2.548 488 K HA 0.748 5.065 4.320 -0.004 0.000 0.282 488 K C -0.745 175.852 176.600 -0.004 0.000 1.006 488 K CA -1.465 54.822 56.287 0.000 0.000 0.892 488 K CB 1.324 33.825 32.500 0.002 0.000 1.499 488 K HN 0.085 nan 8.250 nan 0.000 0.433 489 I N 3.001 123.574 120.570 0.005 0.000 2.307 489 I HA 0.109 4.276 4.170 -0.004 0.000 0.287 489 I C 0.212 176.333 176.117 0.007 0.000 1.054 489 I CA -0.535 60.764 61.300 -0.002 0.000 1.218 489 I CB 1.277 39.288 38.000 0.019 0.000 1.398 489 I HN 0.765 nan 8.210 nan 0.000 0.475 490 S N 3.713 119.410 115.700 -0.004 0.000 2.608 490 S HA 0.160 4.628 4.470 -0.004 0.000 0.261 490 S C 0.981 175.587 174.600 0.010 0.000 1.314 490 S CA -0.554 57.648 58.200 0.003 0.000 0.992 490 S CB 1.044 64.242 63.200 -0.004 0.000 0.935 490 S HN 0.634 nan 8.310 nan 0.000 0.564 491 E N 0.407 120.616 120.200 0.016 0.000 2.153 491 E HA -0.208 4.139 4.350 -0.004 0.000 0.194 491 E C 1.915 178.526 176.600 0.018 0.000 0.988 491 E CA 1.340 57.754 56.400 0.024 0.000 0.811 491 E CB -0.130 29.584 29.700 0.022 0.000 0.746 491 E HN 0.863 nan 8.360 nan 0.000 0.466 492 E N 0.528 120.731 120.200 0.006 0.000 2.047 492 E HA -0.140 4.207 4.350 -0.004 0.000 0.191 492 E C 2.013 178.603 176.600 -0.017 0.000 0.987 492 E CA 1.262 57.661 56.400 -0.002 0.000 0.799 492 E CB 0.140 29.837 29.700 -0.005 0.000 0.752 492 E HN 0.003 nan 8.360 nan 0.000 0.449 493 S N 0.597 116.279 115.700 -0.030 0.000 2.402 493 S HA -0.161 4.306 4.470 -0.004 0.000 0.229 493 S C 1.493 176.037 174.600 -0.094 0.000 1.021 493 S CA 1.172 59.332 58.200 -0.067 0.000 0.974 493 S CB -0.290 62.868 63.200 -0.070 0.000 0.800 493 S HN 0.362 nan 8.310 nan 0.000 0.484 494 D N 1.811 122.189 120.400 -0.035 0.000 2.084 494 D HA -0.043 4.595 4.640 -0.004 0.000 0.194 494 D C 2.057 178.386 176.300 0.049 0.000 0.990 494 D CA 1.444 55.458 54.000 0.022 0.000 0.826 494 D CB -0.415 40.453 40.800 0.112 0.000 0.971 494 D HN 0.279 nan 8.370 nan 0.000 0.453 495 A N 0.556 123.398 122.820 0.038 0.000 1.865 495 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 495 A C 2.223 179.807 177.584 0.000 0.000 1.191 495 A CA 2.009 54.068 52.037 0.036 0.000 0.623 495 A CB -0.641 18.375 19.000 0.027 0.000 0.826 495 A HN 0.241 nan 8.150 nan 0.000 0.444 496 K N -0.677 119.702 120.400 -0.035 0.000 2.074 496 K HA -0.098 4.219 4.320 -0.004 0.000 0.209 496 K C 1.923 178.450 176.600 -0.121 0.000 1.048 496 K CA 1.518 57.761 56.287 -0.073 0.000 0.926 496 K CB -0.345 32.101 32.500 -0.089 0.000 0.713 496 K HN 0.488 nan 8.250 nan 0.000 0.444 497 L N 0.806 121.932 121.223 -0.162 0.000 2.017 497 L HA -0.220 4.117 4.340 -0.004 0.000 0.208 497 L C 2.583 179.428 176.870 -0.041 0.000 1.073 497 L CA 1.349 56.054 54.840 -0.225 0.000 0.745 497 L CB -0.327 41.338 42.059 -0.657 0.000 0.894 497 L HN 0.213 nan 8.230 nan 0.000 0.432 498 K N 0.283 120.722 120.400 0.065 0.000 2.063 498 K HA -0.277 4.041 4.320 -0.004 0.000 0.208 498 K C 2.000 178.523 176.600 -0.127 0.000 1.048 498 K CA 1.872 58.154 56.287 -0.009 0.000 0.928 498 K CB -0.063 32.492 32.500 0.091 0.000 0.713 498 K HN 0.295 nan 8.250 nan 0.000 0.442 499 E N 0.548 120.721 120.200 -0.045 0.000 2.077 499 E HA -0.182 4.166 4.350 -0.004 0.000 0.193 499 E C 2.029 178.642 176.600 0.022 0.000 0.989 499 E CA 1.243 57.632 56.400 -0.018 0.000 0.800 499 E CB -0.068 29.634 29.700 0.003 0.000 0.746 499 E HN 0.385 nan 8.360 nan 0.000 0.452 500 I N 0.925 121.507 120.570 0.020 0.000 2.142 500 I HA -0.258 3.909 4.170 -0.004 0.000 0.240 500 I C 2.679 178.935 176.117 0.231 0.000 1.078 500 I CA 1.356 62.724 61.300 0.114 0.000 1.343 500 I CB -0.483 37.499 38.000 -0.030 0.000 1.046 500 I HN 0.166 nan 8.210 nan 0.000 0.405 501 V N -0.892 119.111 119.914 0.149 0.000 2.358 501 V HA -0.211 3.906 4.120 -0.004 0.000 0.246 501 V C 2.567 178.726 176.094 0.109 0.000 1.047 501 V CA 2.130 64.513 62.300 0.138 0.000 1.035 501 V CB -1.788 30.024 31.823 -0.019 0.000 0.658 501 V HN 0.595 nan 8.190 nan 0.000 0.452 502 T N -0.837 113.666 114.554 -0.084 0.000 2.674 502 T HA -0.217 4.131 4.350 -0.004 0.000 0.265 502 T C 1.894 176.628 174.700 0.057 0.000 1.039 502 T CA 1.924 63.974 62.100 -0.084 0.000 1.150 502 T CB -0.901 67.853 68.868 -0.189 0.000 0.864 502 T HN 0.510 nan 8.240 nan 0.000 0.427 503 N N 0.588 119.341 118.700 0.088 0.000 2.188 503 N HA 0.022 4.759 4.740 -0.004 0.000 0.184 503 N C 1.551 177.162 175.510 0.169 0.000 1.018 503 N CA 0.947 54.065 53.050 0.113 0.000 0.858 503 N CB -0.519 38.031 38.487 0.106 0.000 0.989 503 N HN 0.450 nan 8.380 nan 0.000 0.426 504 F N 2.160 122.186 119.950 0.125 0.000 2.102 504 F HA -0.078 4.446 4.527 -0.004 0.000 0.298 504 F C 2.273 178.218 175.800 0.243 0.000 1.105 504 F CA 0.920 59.015 58.000 0.158 0.000 1.239 504 F CB -0.283 38.855 39.000 0.229 0.000 0.991 504 F HN -0.043 nan 8.300 nan 0.000 0.474 505 L N 0.111 121.615 121.223 0.468 0.000 2.079 505 L HA -0.185 4.152 4.340 -0.004 0.000 0.210 505 L C 2.437 179.451 176.870 0.240 0.000 1.081 505 L CA 1.911 56.999 54.840 0.413 0.000 0.752 505 L CB -1.251 40.941 42.059 0.220 0.000 0.896 505 L HN 0.323 nan 8.230 nan 0.000 0.433 506 A N -0.157 122.744 122.820 0.135 0.000 1.877 506 A HA -0.130 4.187 4.320 -0.004 0.000 0.216 506 A C 2.342 179.946 177.584 0.032 0.000 1.186 506 A CA 1.603 53.683 52.037 0.071 0.000 0.620 506 A CB -1.255 17.772 19.000 0.045 0.000 0.822 506 A HN 0.504 nan 8.150 nan 0.000 0.443 507 G N -1.349 107.441 108.800 -0.016 0.000 2.418 507 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.217 507 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.217 507 G C 1.474 176.314 174.900 -0.101 0.000 1.158 507 G CA 1.135 46.177 45.100 -0.097 0.000 0.771 507 G HN 0.485 nan 8.290 nan 0.000 0.545 508 F N 1.402 121.195 119.950 -0.263 0.000 2.161 508 F HA -0.005 4.519 4.527 -0.004 0.000 0.300 508 F C 2.427 178.203 175.800 -0.040 0.000 1.089 508 F CA 1.695 59.597 58.000 -0.164 0.000 1.282 508 F CB 0.117 39.099 39.000 -0.030 0.000 1.010 508 F HN 0.197 nan 8.300 nan 0.000 0.485 509 E N 0.462 120.700 120.200 0.063 0.000 2.476 509 E HA 0.160 4.507 4.350 -0.004 0.000 0.191 509 E C 0.816 177.378 176.600 -0.063 0.000 1.064 509 E CA 0.041 56.438 56.400 -0.004 0.000 0.866 509 E CB -0.019 29.734 29.700 0.088 0.000 0.952 509 E HN 0.379 nan 8.360 nan 0.000 0.492 510 A N 0.000 122.768 122.820 -0.087 0.000 2.254 510 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 510 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 510 A CB 0.000 18.958 19.000 -0.071 0.000 0.831 510 A HN 0.000 nan 8.150 nan 0.000 0.486